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1092578-47-6

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Basic Information
CAS No.: 1092578-47-6
Name: 3-((3S,4S)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
Molecular Structure:
Molecular Structure of 1092578-47-6 (3-((3S,4S)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile)
Formula: C16H20N6O
Molecular Weight: 312.37
Synonyms: 3-((3S,4S)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile;CS-1108;(3S,4S)-Tofacitinib;3-((3S,4S)-3-((1H-Indol-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropan-enitrile;
Density: 1.296 g/cm3
PSA: 88.91000
LogP: 1.48268
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Specification

The 3-((3S,4S)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile, with the CAS registry number 1092578-47-6, is also known as 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3S,4S)-. This chemical's molecular formula is C16H20N6O and molecular weight is 312.37. What's more, its systematic name is 3-((3S,4S)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile.

Physical properties of 3-((3S,4S)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile are: (1)ACD/LogP: 1.762; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 0.04; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 16.39; (8)ACD/KOC (pH 7.4): 4.14; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 88.91 Å2; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 87.474 cm3; (15)Molar Volume: 241.009 cm3; (16)Polarizability: 34.677×10-24cm3; (17)Surface Tension: 69.3 dyne/cm; (18)Density: 1.296 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC(=O)N1CC[C@H](C)[C@@H](C1)N(C)c3ncnc2nccc23
(2)Std. InChI: InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
(3)Std. InChIKey: UJLAWZDWDVHWOW-WCQYABFASA-N