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SummaryGeometryRelated PDB entries

37O

Summary
Name:N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
Formula:C35 H40 N8 O4
Formal charge:0
Formula weight:636.743 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
OpenEye OEToolkits1.7.6N-[4-[[3-(3,5-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
InChIInChI1.03InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
InChIKeyInChI1.03DKHGWJNITASDGF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
SMILESCACTVS3.385CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC
SMILESOpenEye OEToolkits1.7.6CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC

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PDB entries from 2024-07-10

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