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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-3-methyl-1-phenacyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-3-methyl-1-phenacyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-3-methyl-1-phenacyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-3-methyl-1-phenacyl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-3-methyl-1-phenacyl-7-[2-(trifluoromethyl)benzyl]xanthine Formula: C27H27F3N6O3 MolecularWeight: 540.53689

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC(=O)C3=CC=CC=C3)N(C(=N2)N4CCCC(C4)N)CC5=CC=CC=C5C(F)(F)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC(=O)C3=CC=CC=C3)N(C(=N2)N4CCCC(C4)N)CC5=CC=CC=C5C(F)(F)F

InChI

InChI=1S/C27H27F3N6O3/c1-33-23-22(24(38)36(26(33)39)16-21(37)17-8-3-2-4-9-17)35(25(32-23)34-13-7-11-19(31)15-34)14-18-10-5-6-12-20(18)27(28,29)30/h2-6,8-10,12,19H,7,11,13-16,31H2,1H3