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

Systemtic Name: 7-but-2-ynyl-1-methyl-2-phenethyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-2-phenethyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-2-phenethyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-2-phenethyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-2-phenethyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C24H27F3N6O3 MolecularWeight: 504.50479

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N(C2=O)C)CCC3=CC=CC=C3)N=C1N4CCNCC4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C(N(C2=O)C)CCC3=CC=CC=C3)N=C1N4CCNCC4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C22H26N6O.C2HF3O2/c1-3-4-14-28-19-20(25-22(28)27-15-12-23-13-16-27)24-18(26(2)21(19)29)11-10-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,23H,10-16H2,1-2H3;(H,6,7)