CAS No.497839-62-0,AEE788 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	497839-62-0
Name:	AEE788
Article Data:	2

Formula:	C₂₇H₃₂N₆
Molecular Weight:	440.591
Synonyms:	7H-pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-;1H-Pyrrolo[2,3-d]pyrimidin-4-amine,6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]- (9CI);AEE788;NVP-AEE 788;
Density:	1.204 g/cm³
Boiling Point:	639.246 °C at 760 mmHg
Flash Point:	340.404 °C
PSA:	63.31000
LogP:	4.23320

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Specification

The 7H-Pyrrolo[2,3-d]pyrimidin-4-amine,6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-, with the CAS registry number 497839-62-0, has the systematic name of 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine. And the molecular formula of the chemical is C₂₇H₃₂N₆.

The characteristics of 7H-Pyrrolo[2,3-d]pyrimidin-4-amine,6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]- are as followings: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 29; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 322; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 60.08 Å²; (13)Index of Refraction: 1.665; (14)Molar Refractivity: 135.856 cm³; (15)Molar Volume: 366.036 cm³; (16)Polarizability: 53.857×10^-24cm³; (17)Surface Tension: 59.146 dyne/cm; (18)Density: 1.204 g/cm³; (19)Flash Point: 340.404 °C; (20)Enthalpy of Vaporization: 94.397 kJ/mol; (21)Boiling Point: 639.246 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n2c(N[C@@H](c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5
(2)InChI: InChI=1/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
(3)InChIKey: OONFNUWBHFSNBT-HXUWFJFHBJ