N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide (936091-14-4)

The N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide, with CAS registry number 936091-14-4, has the systematic name of N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide. And the chemical formula of this chemical is C₂₆H₃₅N₇O₂S.

Physical properties of N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 7.4): 1.8; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 9.66; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 115.1; (8)#H bond acceptors: 9; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 84.5 Å²; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 143.55 cm³; (14)Molar Volume: 407.7 cm³; (15)Polarizability: 56.9×10^-24cm³; (16)Surface Tension: 56.9 dyne/cm; (17)Enthalpy of Vaporization: 102.9 kJ/mol; (18)Vapour Pressure: 1.28E-19 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)Nc3ccc(cc3)N4CCN(C)CC4
(2)InChI: InChI=1/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
(3)InChIKey: JVDOKQYTTYUYDV-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
(5)Std. InChIKey: JVDOKQYTTYUYDV-UHFFFAOYSA-N