2-(7-but-2-ynyl-9-methyl-8-oxidanylidene-6-piperazin-1-yl-purin-2-yl)oxybenzenecarbonitrile; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 2-(7-but-2-ynyl-9-methyl-8-oxidanylidene-6-piperazin-1-yl-purin-2-yl)oxybenzenecarbonitrile; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 2-(7-but-2-ynyl-9-methyl-8-oxo-6-piperazin-1-yl-purin-2-yl)oxybenzonitrile; 2,2,2-trifluoroacetic acid CAS Name: 2-[[7-but-2-ynyl-9-methyl-8-oxo-6-(1-piperazinyl)-2-purinyl]oxy]benzonitrile; 2,2,2-trifluoroacetic acid IUPAC Name: 2-(7-but-2-ynyl-9-methyl-8-oxo-6-piperazin-1-ylpurin-2-yl)oxybenzonitrile; 2,2,2-trifluoroacetic acid Traditional Name: 2-(7-but-2-ynyl-8-keto-9-methyl-6-piperazino-purin-2-yl)oxybenzonitrile; 2,2,2-trifluoroacetic acid Formula: C23H22F3N7O4 MolecularWeight: 517.46049

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N=C2N3CCNCC3)OC4=CC=CC=C4C#N)N(C1=O)C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C(N=C2N3CCNCC3)OC4=CC=CC=C4C#N)N(C1=O)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C21H21N7O2.C2HF3O2/c1-3-4-11-28-17-18(26(2)21(28)29)24-20(25-19(17)27-12-9-23-10-13-27)30-16-8-6-5-7-15(16)14-22;3-2(4,5)1(6)7/h5-8,23H,9-13H2,1-2H3;(H,6,7)