7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(2-pyridylamino)purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-2-(2-pyridinylamino)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(pyridin-2-ylamino)purin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-2-(2-pyridylamino)purin-6-one; 2,2,2-trifluoroacetic acid Formula: C21H23F3N8O3 MolecularWeight: 492.45433

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N(C2=O)C)NC3=CC=CC=N3)N=C1N4CCNCC4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C(N(C2=O)C)NC3=CC=CC=N3)N=C1N4CCNCC4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C19H22N8O.C2HF3O2/c1-3-4-11-27-15-16(24-19(27)26-12-9-20-10-13-26)23-18(25(2)17(15)28)22-14-7-5-6-8-21-14;3-2(4,5)1(6)7/h5-8,20H,9-13H2,1-2H3,(H,21,22,23);(H,6,7)