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936091-26-8

Basic Information
CAS No.: 936091-26-8
Name: N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide
Article Data: 6
Molecular Structure:
Molecular Structure of 936091-26-8 (N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide)
Formula: C27H36N6O3S
Molecular Weight: 524.687
Synonyms: tg 101348; TG101348; TG101348 HCl
Density: 1.247g/cm3
Boiling Point: 713.7 °C at 760 mmHg
Flash Point: 385.5 °C
PSA: 120.09000
LogP: 5.72810
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Specification

The N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide, with CAS registry number 936091-26-8, has the systematic name of N-tert-butyl-3-[(5-methyl-2-{[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide. And the chemical formula of this chemical is C27H36N6O3S.

Physical properties of N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 7.4): 1.07; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.13; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 9.04; (8)#H bond acceptors: 9; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 90.49 Å2; (12)Index of Refraction: 1.61; (13)Molar Refractivity: 146.04 cm3; (14)Molar Volume: 420.7 cm3; (15)Polarizability: 57.89×10-24cm3; (16)Surface Tension: 56.5 dyne/cm; (17)Enthalpy of Vaporization: 104.34 kJ/mol; (18)Vapour Pressure: 3.21E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4
(2)InChI: InChI=1/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
(3)InChIKey: JOOXLOJCABQBSG-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
(5)Std. InChIKey: JOOXLOJCABQBSG-UHFFFAOYSA-N