ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate

Systemtic Name: ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate Openeye Name: ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate CAS Name: 4-[[6-(dimethylamino)-2-(trifluoromethyl)-9-purinyl]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate Traditional Name: 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoic acid ethyl ester Formula: C18H18F3N5O2 MolecularWeight: 393.36303

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)CN2C=NC3=C2N=C(N=C3N(C)C)C(F)(F)F

InChI

InChI=1S/C18H18F3N5O2/c1-4-28-16(27)12-7-5-11(6-8-12)9-26-10-22-13-14(25(2)3)23-17(18(19,20)21)24-15(13)26/h5-8,10H,4,9H2,1-3H3