8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-[3-(trifluoromethyl)benzyl]xanthine Formula: C23H25F3N6O2 MolecularWeight: 474.47881

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC(=CC=C4)C(F)(F)F)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC(=CC=C4)C(F)(F)F)C

InChI

InChI=1S/C23H25F3N6O2/c1-3-4-11-31-18-19(28-21(31)30-10-6-9-17(27)14-30)29(2)22(34)32(20(18)33)13-15-7-5-8-16(12-15)23(24,25)26/h5,7-8,12,17H,6,9-11,13-14,27H2,1-2H3