Name: PF-04691502
SKU: 1013101-36-4

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Basic Information

Molecular Structure:
CAS No.:	1013101-36-4
Name:	PF-04691502
Article Data:	2

Formula:	C₂₂H₂₇N₅O₄
Molecular Weight:	425.487
Synonyms:	2-Amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-;
Density:	1.364 g/cm³
Boiling Point:	682.465 °C at 760 mmHg
Flash Point:	366.542 °C
PSA:	125.38000
LogP:	2.82650

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Specification

The PF 04691502, with the CAS registry number 1013101-36-4, is also known as 2-Amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one. This chemical's molecular formula is C₂₂H₂₇N₅O₄ and molecular weight is 425.48. What's more, both its IUPAC name and systematic name are the same which is called 2-Amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7-one.

Physical properties about PF 04691502 are: (1)ACD/LogP: 1.431; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 4.62; (6)ACD/BCF (pH 7.4): 7.15; (7)ACD/KOC (pH 5.5): 91.80; (8)ACD/KOC (pH 7.4): 141.97; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 123.69 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 113.224 cm³; (15)Molar Volume: 311.983 cm³; (16)Polarizability: 44.885×10^-24cm³; (17)Surface Tension: 74.836 dyne/cm; (18)Density: 1.364 g/cm³; (19)Flash Point: 366.542 °C; (20)Enthalpy of Vaporization: 105.158 kJ/mol; (21)Boiling Point: 682.465 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1nc(nc2c1cc(c(=O)n2[C@H]3CC[C@@H](CC3)OCCO)c4cnc(cc4)OC)N
(2) InChI: InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
(3) InChIKey: XDLYKKIQACFMJG-WKILWMFISA-N