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SummaryGeometryRelated PDB entries

N4D

Summary
Name:N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:C20 H18 N6 O
Formal charge:0
Formula weight:358.397 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
OpenEye OEToolkits1.5.0N,4-dimethyl-3-[(1-phenylpyrazolo[4,5-e]pyrimidin-4-yl)amino]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC)c1cc(c(cc1)C)Nc2ncnc3c2cnn3c4ccccc4
SMILES_CANONICALCACTVS3.341CNC(=O)c1ccc(C)c(Nc2ncnc3n(ncc23)c4ccccc4)c1
SMILESCACTVS3.341CNC(=O)c1ccc(C)c(Nc2ncnc3n(ncc23)c4ccccc4)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1Nc2c3cnn(c3ncn2)c4ccccc4)C(=O)NC
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1Nc2c3cnn(c3ncn2)c4ccccc4)C(=O)NC
InChIInChI1.03InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
InChIKeyInChI1.03OYTBZXSFNNAVKU-UHFFFAOYSA-N

221051

PDB entries from 2024-06-12

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