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

Systemtic Name: benzenecarbonitrile; (7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl) 2,2,2-tris(fluoranyl)ethaneperoxoate Openeye Name: benzonitrile; (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl) 2,2,2-trifluoroperoxyacetate CAS Name: benzonitrile; 2,2,2-trifluoroethaneperoxoic acid [7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl] ester IUPAC Name: benzonitrile; (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl) 2,2,2-trifluoroethaneperoxoate Traditional Name: benzonitrile; 2,2,2-trifluoroperacetic acid (7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl) ester Formula: C23H22F3N7O4 MolecularWeight: 517.46049

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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=C(C=C1)C#N

Isomeric SMILES

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

InChI

InChI=1S/C16H17F3N6O4.C7H5N/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;8-6-7-4-2-1-3-5-7/h20H,5-9H2,1-2H3;1-5H