B91

3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide


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Chemical Component Summary

Name3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
Identifiers3-[(E)-2-[6-(cyclopropylamino)purin-9-yl]ethenyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
FormulaC29 H25 F3 N8 O
Molecular Weight558.557
TypeNON-POLYMER
Isomeric SMILESCc1ccc(cc1/C=C/n2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F
InChIInChI=1S/C29H25F3N8O/c1-17-3-4-20(9-19(17)7-8-39-16-36-25-26(37-22-5-6-22)33-14-34-27(25)39)28(41)38-23-10-21(29(30,31)32)11-24(12-23)40-13-18(2)35-15-40/h3-4,7-16,22H,5-6H2,1-2H3,(H,38,41)(H,33,34,37)/b8-7+
InChIKeyXQBYDVRVYRYLCH-BQYQJAHWSA-N

Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count71
Aromatic Bond Count28

Related Resource References

Resource NameReference
Pharos CHEMBL539433
PubChem 44517649
ChEMBL CHEMBL539433