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

Systemtic Name: (7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl) 2,2,2-tris(fluoranyl)ethanoate; ethanamide Openeye Name: acetamide; (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl) 2,2,2-trifluoroacetate CAS Name: acetamide; 2,2,2-trifluoroacetic acid [7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl] ester IUPAC Name: acetamide; (7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl) 2,2,2-trifluoroacetate Traditional Name: acetamide; 2,2,2-trifluoroacetic acid (7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl) ester Formula: C18H22F3N7O4 MolecularWeight: 457.40699

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17F3N6O3.C2H5NO/c1-3-4-7-25-10-11(21-14(25)24-8-5-20-6-9-24)22-15(23(2)12(10)26)28-13(27)16(17,18)19;1-2(3)4/h20H,5-9H2,1-2H3;1H3,(H2,3,4)