79C

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Created: 2016-09-15
Last modified:  2017-02-22

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count0
Bond Count78
Aromatic Bond Count12
2D diagram of 79C
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Chemical Component Summary

Name4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Systematic Name (OpenEye OEToolkits)4-[[9-cyclopentyl-7,7-bis(fluoranyl)-5-methyl-6-oxidanylidene-8~{H}-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide
FormulaC27 H35 F2 N7 O3
Molecular Weight543.609
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2c(C(=O)NC1CCN(CC1)C)ccc(c2OC)Nc3ncc4c(n3)N(CC(C(N4C)=O)(F)F)C5CCCC5
SMILESCACTVS3.385COc1cc(ccc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
SMILESOpenEye OEToolkits2.0.6CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5
Canonical SMILESCACTVS3.385 COc1cc(ccc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
Canonical SMILESOpenEye OEToolkits2.0.6 CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5
InChIInChI1.03 InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
InChIKeyInChI1.03 DJNZZLZKAXGMMC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2392553
PubChem 25015677
ChEMBL CHEMBL2392553