(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl) piperidine-3-carboxylate; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl) piperidine-3-carboxylate; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl) piperidine-3-carboxylate; 2,2,2-trifluoroacetic acid CAS Name: 3-piperidinecarboxylic acid [7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl] ester; 2,2,2-trifluoroacetic acid IUPAC Name: (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl) piperidine-3-carboxylate; 2,2,2-trifluoroacetic acid Traditional Name: nipecotic acid (7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl) ester; 2,2,2-trifluoroacetic acid Formula: C22H28F3N7O5 MolecularWeight: 527.49683

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC(=O)C4CCCNC4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC(=O)C4CCCNC4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C20H27N7O3.C2HF3O2/c1-3-4-10-27-15-16(23-19(27)26-11-8-21-9-12-26)24-20(25(2)17(15)28)30-18(29)14-6-5-7-22-13-14;3-2(4,5)1(6)7/h14,21-22H,5-13H2,1-2H3;(H,6,7)