(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl) 2,2,2-tris(fluoranyl)ethaneperoxoate; pyridine-2-carboxamide

Systemtic Name: (7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl) 2,2,2-tris(fluoranyl)ethaneperoxoate; pyridine-2-carboxamide Openeye Name: (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl) 2,2,2-trifluoroperoxyacetate; pyridine-2-carboxamide CAS Name: 2-pyridinecarboxamide; 2,2,2-trifluoroethaneperoxoic acid [7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl] ester IUPAC Name: (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl) 2,2,2-trifluoroethaneperoxoate; pyridine-2-carboxamide Traditional Name: picolinamide; 2,2,2-trifluoroperacetic acid (7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl) ester Formula: C22H23F3N8O5 MolecularWeight: 536.46383

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OOC(=O)C(F)(F)F.C1=CC=NC(=C1)C(=O)N

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OOC(=O)C(F)(F)F.C1=CC=NC(=C1)C(=O)N

InChI

InChI=1S/C16H17F3N6O4.C6H6N2O/c1-3-4-7-25-10-11(21-14(25)24-8-5-20-6-9-24)22-15(23(2)12(10)26)29-28-13(27)16(17,18)19;7-6(9)5-3-1-2-4-8-5/h20H,5-9H2,1-2H3;1-4H,(H2,7,9)