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SummaryGeometryRelated PDB entries

T92

Summary
Name:2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate
Formula:C24 H25 Cl N6 O2
Formal charge:0
Formula weight:464.947 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate
OpenEye OEToolkits2.0.4[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl] prop-2-enoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Nc3ccccc3OC([C@H]=C)=O)n4
InChIInChI1.03InChI=1S/C24H25ClN6O2/c1-3-22(32)33-21-7-5-4-6-20(21)28-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H2,26,27,28,29)
InChIKeyInChI1.03YEUSGXFRXSLYPA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4OC(=O)C=C)n3)cc2
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(Nc4ccccc4OC(=O)C=C)n3)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4OC(=O)C=C)Cl
SMILESOpenEye OEToolkits2.0.4CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4OC(=O)C=C)Cl

220472

PDB entries from 2024-05-29

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