2OO

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Summary

Name:4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
Formula:C17 H19 N7 O
Formal charge:0
Molecular weight:337.379 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
OpenEye OEToolkits1.7.64-[3-(4-azanyl-1,3,5-triazin-2-yl)-2-(ethylamino)benzimidazol-5-yl]-2-methyl-but-3-yn-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncnc(n3)N
InChIInChI1.03InChI=1S/C17H19N7O/c1-4-19-15-22-12-6-5-11(7-8-17(2,3)25)9-13(12)24(15)16-21-10-20-14(18)23-16/h5-6,9-10,25H,4H2,1-3H3,(H,19,22)(H2,18,20,21,23)
InChIKeyInChI1.03NDZPPXQOOUNQTQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
SMILESCACTVS3.385CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
SMILES_CANONICALOpenEye OEToolkits1.7.6CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O
SMILESOpenEye OEToolkits1.7.6CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C)O
167327
PDB entries from 2020-08-05