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SummaryGeometryPCM/PTMRelated PDB entries

A1CMF

Summary
Name:N-[2-({1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl}methyl)phenyl]prop-2-enamide
Formula:C28 H32 N8 O2
Formal charge:0
Formula weight:512.606 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-[2-({1-methyl-7-[4-(4-methylpiperazin-1-yl)anilino]-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl}methyl)phenyl]prop-2-enamide
OpenEye OEToolkits3.1.0.0~{N}-[2-[[1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-4~{H}-pyrimido[4,5-d]pyrimidin-3-yl]methyl]phenyl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CN1CCN(CC1)c1ccc(Nc2nc3N(C)C(=O)N(Cc4ccccc4NC(=O)C=C)Cc3cn2)cc1
InChIInChI1.06InChI=1S/C28H32N8O2/c1-4-25(37)31-24-8-6-5-7-20(24)18-36-19-21-17-29-27(32-26(21)34(3)28(36)38)30-22-9-11-23(12-10-22)35-15-13-33(2)14-16-35/h4-12,17H,1,13-16,18-19H2,2-3H3,(H,31,37)(H,29,30,32)
InChIKeyInChI1.06NGHZZCITSZEFOQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc4CN(Cc5ccccc5NC(=O)C=C)C(=O)N(C)c4n3)cc2
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc4CN(Cc5ccccc5NC(=O)C=C)C(=O)N(C)c4n3)cc2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(C(=O)N(C4)Cc5ccccc5NC(=O)C=C)C
SMILESOpenEye OEToolkits3.1.0.0CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)N(C(=O)N(C4)Cc5ccccc5NC(=O)C=C)C

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PDB entries from 2026-11-04

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