7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C23H25F3N6O4 MolecularWeight: 506.47761

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC4=CC=CC(=C4)C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC4=CC=CC(=C4)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C21H24N6O2.C2HF3O2/c1-4-5-11-27-17-18(23-20(27)26-12-9-22-10-13-26)24-21(25(3)19(17)28)29-16-8-6-7-15(2)14-16;3-2(4,5)1(6)7/h6-8,14,22H,9-13H2,1-3H3;(H,6,7)