3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid

Systemtic Name: 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid Openeye Name: 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid CAS Name: 3-[6-(cyclopropylamino)-2-(trifluoromethyl)-9-purinyl]benzoic acid IUPAC Name: 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid Traditional Name: 3-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid Formula: C16H12F3N5O2 MolecularWeight: 363.29399

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1NC2=NC(=NC3=C2N=CN3C4=CC=CC(=C4)C(=O)O)C(F)(F)F

Isomeric SMILES

C1CC1NC2=NC(=NC3=C2N=CN3C4=CC=CC(=C4)C(=O)O)C(F)(F)F

InChI

InChI=1S/C16H12F3N5O2/c17-16(18,19)15-22-12(21-9-4-5-9)11-13(23-15)24(7-20-11)10-3-1-2-8(6-10)14(25)26/h1-3,6-7,9H,4-5H2,(H,25,26)(H,21,22,23)