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SummaryGeometryRelated PDB entries

KS4

Summary
Name:1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C17 H19 N5 O2
Formal charge:0
Formula weight:325.365 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits1.5.01-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[4,5-e]pyrimidin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N
SMILES_CANONICALCACTVS3.341COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24
SMILESCACTVS3.341COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N
SMILESOpenEye OEToolkits1.5.0COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N
InChIInChI1.03InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
InChIKeyInChI1.03ITOYZJGFTNTKKR-UHFFFAOYSA-N

222036

PDB entries from 2024-07-03

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