methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate

Systemtic Name: methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate Openeye Name: methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate CAS Name: 3-[[6-(dimethylamino)-2-(trifluoromethyl)-9-purinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate Traditional Name: 3-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid methyl ester Formula: C17H16F3N5O2 MolecularWeight: 379.33645

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=CC(=C3)C(=O)OC)C(F)(F)F

Isomeric SMILES

CN(C)C1=NC(=NC2=C1N=CN2CC3=CC=CC(=C3)C(=O)OC)C(F)(F)F

InChI

InChI=1S/C17H16F3N5O2/c1-24(2)13-12-14(23-16(22-13)17(18,19)20)25(9-21-12)8-10-5-4-6-11(7-10)15(26)27-3/h4-7,9H,8H2,1-3H3