CAS No.717906-29-1,N-Methyl-N-[2-[[[2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-trifluoromethylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	717906-29-1
Name:	N-Methyl-N-[2-[[[2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-trifluoromethylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
Article Data:	2

Formula:	C₂₂H₂₁F₃N₆O₃S
Molecular Weight:	506.508
Synonyms:	N-Methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)-4-pyrimidinyl}amino)methyl]phenyl}methanesulfonamide
Density:	1.506 g/cm³
Hazard Symbols:	T
Risk Codes:	25-36
Safety:	26-45
PSA:	127.93000
LogP:	4.45520

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Specification

The cas register number of N-Methyl-N-[2-[[[2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-trifluoromethylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is 717906-29-1. The Systematic name about this chemical is N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide.

Physical properties about N-Methy l-N-[2-[[[2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-trifluoromethylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide are: (1)ACD/LogP: 0.86; (2)# of Rule of Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 68; (8)ACD/KOC (pH 7.4): 70; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 124.7Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 121.618 cm³; (15)Molar Volume: 336.235 cm³; (16)Polarizability: 48.213x10^-24cm³; (17)Surface Tension: 67.572 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: CN(c1ccccc1CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
(2)InChI: InChI=1/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
(3)InChIKey: POJZIZBONPAWIV-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
(5)Std. InChIKey: POJZIZBONPAWIV-UHFFFAOYSA-N