X26

11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

Created: 2018-02-26
Last modified:  2018-08-29

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Chemical Details

Formal Charge0
Atom Count96
Chiral Atom Count0
Bond Count102
Aromatic Bond Count18
2D diagram of X26
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Chemical Component Summary

Name11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Systematic Name (OpenEye OEToolkits)11-cyclopentyl-5-methyl-2-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-2-propan-2-yloxy-phenyl]amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
FormulaC37 H48 N8 O3
Molecular Weight652.829
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4)Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C)CC7
SMILESCACTVS3.385CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
SMILESOpenEye OEToolkits2.0.6CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C
Canonical SMILESCACTVS3.385 CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C
InChIInChI1.03 InChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40)
InChIKeyInChI1.03 BSUIAMSRPQCIKT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 134812658