6Q4

N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

Created: 2016-05-20
Last modified:  2016-08-17

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count2
Bond Count81
Aromatic Bond Count12
2D diagram of 6Q4
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Chemical Component Summary

NameN-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
Systematic Name (OpenEye OEToolkits)~{N}-methyl-~{N}-(1-methylpiperidin-4-yl)-4-[[4-[[(1~{R},2~{S})-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
FormulaC28 H38 F3 N7 O2
Molecular Weight561.642
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C
SMILESCACTVS3.385CC(C)NC(=O)[CH]1CCC[CH]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F
SMILESOpenEye OEToolkits2.0.4CC(C)NC(=O)C1CCCC1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F
Canonical SMILESCACTVS3.385 CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.4 CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F
InChIInChI1.03 InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1
InChIKeyInChI1.03 JYFHHSWWLYUOIG-JTHBVZDNSA-N

Related Resource References

Resource NameReference
PubChem 24811322