[(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)amino] 2,2,2-tris(fluoranyl)ethanoate; pyridine-3-carboxamide

Systemtic Name: [(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)amino] 2,2,2-tris(fluoranyl)ethanoate; pyridine-3-carboxamide Openeye Name: [(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)amino] 2,2,2-trifluoroacetate; pyridine-3-carboxamide CAS Name: 3-pyridinecarboxamide; 2,2,2-trifluoroacetic acid [[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]amino] ester IUPAC Name: [(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino] 2,2,2-trifluoroacetate; pyridine-3-carboxamide Traditional Name: nicotinamide; 2,2,2-trifluoroacetic acid [(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)amino] ester Formula: C22H24F3N9O4 MolecularWeight: 535.47907

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H18F3N7O3.C6H6N2O/c1-3-4-7-26-10-11(22-15(26)25-8-5-20-6-9-25)21-14(24(2)12(10)27)23-29-13(28)16(17,18)19;7-6(9)5-2-1-3-8-4-5/h20H,5-9H2,1-2H3,(H,21,23);1-4H,(H2,7,9)