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N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea
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Name

N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea

 EINECS N/A
CAS No. 1197160-78-3 Density 1.364 g/cm3
PSA 128.29000 LogP 3.23590
Solubility soluble in DMSO Melting Point N/A
Formula C32H41N9O4 Boiling Point N/A
Molecular Weight 615.735 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1197160-78-3 (PF-05212384) Hazard Symbols N/A
Synonyms

N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea;

Article Data 7

N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea Synthetic route

50533-97-6

dimethyl-piperidin-4-yl-amine

1197160-66-9

4-(3-(4-(4,6-bismorpholine-1,3,5-triazin-2-yl)phenyl)ureido)benzoic acid

1197160-78-3

PKI-587

Conditions
ConditionsYield
Stage #1: 4-(3-(4-(4,6-bismorpholine-1,3,5-triazin-2-yl)phenyl)ureido)benzoic acid With 1,1'-carbonyldiimidazole In tetrahydrofuran at 50℃; for 2h;
Stage #2: dimethyl-piperidin-4-yl-amine In tetrahydrofuran at 53℃; for 16h; Product distribution / selectivity;		88%
Stage #1: 4-(3-(4-(4,6-bismorpholine-1,3,5-triazin-2-yl)phenyl)ureido)benzoic acid With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 20℃;
Stage #2: dimethyl-piperidin-4-yl-amine In 1-methyl-pyrrolidin-2-one at 20℃;		52%
50534-08-2

(4-aminophenyl)(4-(dimethylamino)piperidin-1-yl)methanone

phenyl (4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)carbamate

1197160-78-3

PKI-587

Conditions
ConditionsYield
In dimethyl sulfoxide at 65℃; for 3h; Green chemistry;88%
In N,N-dimethyl-formamide at 90℃; for 12h;16.3%
50534-08-2

(4-aminophenyl)(4-(dimethylamino)piperidin-1-yl)methanone

1197159-91-3

4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline

1885-14-9

phenyl chloroformate

1197160-78-3

PKI-587

Conditions
ConditionsYield
Stage #1: 4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline; phenyl chloroformate With pyridine In N,N-dimethyl-formamide at 5 - 20℃;
Stage #2: (4-aminophenyl)(4-(dimethylamino)piperidin-1-yl)methanone In N,N-dimethyl-formamide at 90℃; for 12h;		17.8%
619-72-7

4-nitrobenzonitrile

1197160-78-3

PKI-587

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: potassium hydroxide / ethanol / 3 h / 78 °C / Green chemistry
2.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 65 °C / Inert atmosphere; Green chemistry
3.1: hydrogen / tetrahydrofuran / 12 h / 20 °C / Green chemistry
4.1: pyridine / dichloromethane / 5 °C / Green chemistry
4.2: 2 h / 5 °C / Green chemistry
5.1: dimethyl sulfoxide / 3 h / 65 °C / Green chemistry
View Scheme
Multi-step reaction with 4 steps
1.1: potassium hydroxide / 2-methoxy-ethanol / 4 h / 90 °C
2.1: sodium hydride / N,N-dimethyl acetamide / 0.17 h / 55 - 60 °C / Inert atmosphere
2.2: 4.5 h / Inert atmosphere
3.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C
4.1: pyridine / N,N-dimethyl-formamide / 5 - 20 °C
4.2: 12 h / 90 °C
View Scheme
Multi-step reaction with 5 steps
1.1: potassium hydroxide / 2-methoxy-ethanol / 4 h / 90 °C
2.1: sodium hydride / N,N-dimethyl acetamide / 0.17 h / 55 - 60 °C / Inert atmosphere
2.2: 4.5 h / Inert atmosphere
3.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C
4.1: pyridine / N,N-dimethyl-formamide / 2 h / 5 - 20 °C
5.1: N,N-dimethyl-formamide / 12 h / 90 °C
View Scheme
29366-73-2

2,4-diamino-6-(4-nitrophenyl)-1,3,5-triazine

1197160-78-3

PKI-587

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 65 °C / Inert atmosphere; Green chemistry
2.1: hydrogen / tetrahydrofuran / 12 h / 20 °C / Green chemistry
3.1: pyridine / dichloromethane / 5 °C / Green chemistry
3.2: 2 h / 5 °C / Green chemistry
4.1: dimethyl sulfoxide / 3 h / 65 °C / Green chemistry
View Scheme
Multi-step reaction with 3 steps
1.1: sodium hydride / N,N-dimethyl acetamide / 0.17 h / 55 - 60 °C / Inert atmosphere
1.2: 4.5 h / Inert atmosphere
2.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C
3.1: pyridine / N,N-dimethyl-formamide / 5 - 20 °C
3.2: 12 h / 90 °C
View Scheme
Multi-step reaction with 4 steps
1.1: sodium hydride / N,N-dimethyl acetamide / 0.17 h / 55 - 60 °C / Inert atmosphere
1.2: 4.5 h / Inert atmosphere
2.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C
3.1: pyridine / N,N-dimethyl-formamide / 2 h / 5 - 20 °C
4.1: N,N-dimethyl-formamide / 12 h / 90 °C
View Scheme

4,4'-(6-(4-nitrophenyl)-1,3,5-triazine-2,4-diyl)dimorpholine

1197160-78-3

PKI-587

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogen / tetrahydrofuran / 12 h / 20 °C / Green chemistry
2.1: pyridine / dichloromethane / 5 °C / Green chemistry
2.2: 2 h / 5 °C / Green chemistry
3.1: dimethyl sulfoxide / 3 h / 65 °C / Green chemistry
View Scheme
Multi-step reaction with 2 steps
1.1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C
2.1: pyridine / N,N-dimethyl-formamide / 5 - 20 °C
2.2: 12 h / 90 °C
View Scheme
Multi-step reaction with 3 steps
1: nickel; hydrogen / tetrahydrofuran / 20 h / 20 °C
2: pyridine / N,N-dimethyl-formamide / 2 h / 5 - 20 °C
3: N,N-dimethyl-formamide / 12 h / 90 °C
View Scheme
79-33-4

L-Lactic acid

1197160-78-3

PKI-587

1-(4-((4-(dimethylamino)piperidin-1-yl)carbonyl)phenyl)-3-(4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl)urea L-lactate

Conditions
ConditionsYield
In ethyl acetate; N,N-dimethyl-formamide at 23℃; for 24h; Temperature;

N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea Specification

The systematic name of N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl]urea. With the CAS registry number 1197160-78-3, it is also named as PKI-587. Besides, this chemical is a potent and selective dual PI3K/mTOR inhibitor in clinical trials. The product is soluble in DMSO which should be stored at -20 °C. In addition, its molecular formula is C32H41N9O4 and molecular weight is 615.30.

The other characteristics of N-[4-[[4-(Dimethylamino)-1-piperidinyl]carbonyl]phenyl]-N'-[4-[4,6-di(4-morpholinyl)-1,3,5-triazin-2-yl]phenyl]urea can be summarized as: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): ; (4)ACD/LogD (pH 7.4): 1.083; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.566; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 16.17; (9)H bond acceptors: 13; (10)H bond donors: 2; (11)Freely Rotating Bonds: 7; (12)Polar Surface Area: 128.29 Å2; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 168.667 cm3; (15)Molar Volume: 451.548 cm3; (16)Polarizability: 66.865×10-24cm3; (17)Surface Tension: 76.255 dyne/cm; (18)Density: 1.364 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES:CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6
(2)InChI:InChI=1/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
(3)InChIKey:DWZAEMINVBZMHQ-UHFFFAOYAO
(4)Std. InChI:InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
(5)Std. InChIKey:DWZAEMINVBZMHQ-UHFFFAOYSA-N

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