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J9D

Summary
Name:4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
Formula:C16 H15 N7 O
Formal charge:0
Formula weight:321.337 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
OpenEye OEToolkits2.0.64-[[4-azanyl-6-[4-(2-hydroxyethyl)imidazol-1-yl]pyrimidin-2-yl]amino]benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N
InChIInChI1.03InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22)
InChIKeyInChI1.03OVFXXQZOTWTSJA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3
SMILESCACTVS3.385Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N

217705

PDB entries from 2024-03-27

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