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SummaryGeometryRelated PDB entries

9A6

Summary
Name:7-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine
Formula:C25 H27 N7
Formal charge:0
Formula weight:425.529 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-amine
OpenEye OEToolkits2.0.67-(4-methylpiperazin-1-yl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-[(~{E})-2-phenylethenyl]quinazolin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1CCN(CC1)c3cc4nc([C@H]=Cc2ccccc2)nc(c4cc3)Nc5cc(nn5)C
InChIInChI1.03InChI=1S/C25H27N7/c1-18-16-24(30-29-18)28-25-21-10-9-20(32-14-12-31(2)13-15-32)17-22(21)26-23(27-25)11-8-19-6-4-3-5-7-19/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29,30)/b11-8+
InChIKeyInChI1.03DKCSQCAVMRLWQW-DHZHZOJOSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc3c(Nc4cc(C)[nH]n4)nc(/C=C/c5ccccc5)nc3c2
SMILESCACTVS3.385CN1CCN(CC1)c2ccc3c(Nc4cc(C)[nH]n4)nc(C=Cc5ccccc5)nc3c2
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)Nc2c3ccc(cc3nc(n2)/C=C/c4ccccc4)N5CCN(CC5)C
SMILESOpenEye OEToolkits2.0.6Cc1cc(n[nH]1)Nc2c3ccc(cc3nc(n2)C=Cc4ccccc4)N5CCN(CC5)C

218500

PDB entries from 2024-04-17

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