P9K

N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide

Created: 2020-04-20
Last modified:  2021-02-10

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count18
2D diagram of P9K
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Chemical Component Summary

NameN-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-methyl-~{N}-[2-[(~{E})-[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]phenyl]methanesulfonamide
FormulaC22 H19 F3 N6 O3 S
Molecular Weight504.485
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.7CN(c1ccccc1C=Nc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
Canonical SMILESCACTVS3.385 CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN(c1ccccc1/C=N/c2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
InChIInChI1.03 InChI=1S/C22H19F3N6O3S/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/h3-9,11-12H,10H2,1-2H3,(H,29,32)(H,27,28,30)/b26-11+
InChIKeyInChI1.03 MONLGZGTNBTOCO-KBKYJPHKSA-N