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SummaryGeometryRelated PDB entries

96M

Summary
Name:6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C26 H27 Cl2 N5 O2
Formal charge:0
Formula weight:512.431 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits2.0.66-[2,6-bis(chloranyl)phenyl]-2-[[4-[2-(diethylamino)ethoxy]phenyl]amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCN(CC)CCOc4ccc(Nc1ncc2c(n1)N(C(C(=C2)c3c(cccc3Cl)Cl)=O)C)cc4
InChIInChI1.03InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)
InChIKeyInChI1.03IFPPYSWJNWHOLQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
SMILESCACTVS3.385CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C
SMILESOpenEye OEToolkits2.0.6CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)Cl)C

218853

PDB entries from 2024-04-24

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