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981

Summary
Name:6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C25 H23 Cl2 F N6 O
Formal charge:0
Formula weight:513.394 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits2.0.66-(2,4-dichlorophenyl)-8-ethyl-2-[(3-fluoranyl-4-piperazin-1-yl-phenyl)amino]pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(c(c1)Cl)C=2C(=O)N(c3c(C=2)cnc(n3)Nc5cc(F)c(N4CCNCC4)cc5)CC)Cl
InChIInChI1.03InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
InChIKeyInChI1.03DHKFOIHIUYFSOF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN1C(=O)C(=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12)c5ccc(Cl)cc5Cl
SMILESCACTVS3.385CCN1C(=O)C(=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc12)c5ccc(Cl)cc5Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6CCN1c2c(cnc(n2)Nc3ccc(c(c3)F)N4CCNCC4)C=C(C1=O)c5ccc(cc5Cl)Cl
SMILESOpenEye OEToolkits2.0.6CCN1c2c(cnc(n2)Nc3ccc(c(c3)F)N4CCNCC4)C=C(C1=O)c5ccc(cc5Cl)Cl

217705

PDB entries from 2024-03-27

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