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SummaryGeometryRelated PDB entries

L64

Summary
Name:1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
Formula:C32 H32 N10 O3
Formal charge:0
Formula weight:604.662 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs11.021-(4-{4-(morpholin-4-yl)-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
OpenEye OEToolkits1.6.11-[4-[4-morpholin-4-yl-1-(1-pyridin-3-ylcarbonylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-yl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C(c1cccnc1)N7CCC(n3ncc2c(nc(nc23)c5ccc(NC(=O)Nc4ccncc4)cc5)N6CCOCC6)CC7
SMILES_CANONICALCACTVS3.352O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3
SMILESCACTVS3.352O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(cnc1)C(=O)N2CCC(CC2)n3c4c(cn3)c(nc(n4)c5ccc(cc5)NC(=O)Nc6ccncc6)N7CCOCC7
SMILESOpenEye OEToolkits1.7.0c1cc(cnc1)C(=O)N2CCC(CC2)n3c4c(cn3)c(nc(n4)c5ccc(cc5)NC(=O)Nc6ccncc6)N7CCOCC7
InChIInChI1.03InChI=1S/C32H32N10O3/c43-31(23-2-1-11-34-20-23)41-14-9-26(10-15-41)42-30-27(21-35-42)29(40-16-18-45-19-17-40)38-28(39-30)22-3-5-24(6-4-22)36-32(44)37-25-7-12-33-13-8-25/h1-8,11-13,20-21,26H,9-10,14-19H2,(H2,33,36,37,44)
InChIKeyInChI1.03HLHOHTNONYACFD-UHFFFAOYSA-N

222624

数据于2024-07-17公开中

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