3JZ

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

Created: 2009-02-04
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count59
Aromatic Bond Count18
2D diagram of 3JZ
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Chemical Component Summary

NameN-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
FormulaC22 H21 F3 N6 O3 S
Molecular Weight506.501
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(N(c1ccccc1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C
SMILESCACTVS3.341CN(c1ccccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
SMILESOpenEye OEToolkits1.5.0CN(c1ccccc1CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
Canonical SMILESCACTVS3.341 CN(c1ccccc1CNc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CN(c1ccccc1CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C
InChIInChI1.03 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)
InChIKeyInChI1.03 POJZIZBONPAWIV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL472212
PubChem 11598628
ChEMBL CHEMBL472212
ChEBI CHEBI:91388