1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 1,3-dimethyl-8-piperazin-1-yl-7-(8-quinolyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 1,3-dimethyl-8-(1-piperazinyl)-7-(8-quinolinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 1,3-dimethyl-8-piperazino-7-(8-quinolyl)xanthine; 2,2,2-trifluoroacetic acid Formula: C22H22F3N7O4 MolecularWeight: 505.44979

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)C4=CC=CC5=C4N=CC=C5.C(=O)(C(F)(F)F)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)C4=CC=CC5=C4N=CC=C5.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C20H21N7O2.C2HF3O2/c1-24-17-16(18(28)25(2)20(24)29)27(19(23-17)26-11-9-21-10-12-26)14-7-3-5-13-6-4-8-22-15(13)14;3-2(4,5)1(6)7/h3-8,21H,9-12H2,1-2H3;(H,6,7)