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

Systemtic Name: 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-2-(diethylamino)-1-methyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C20H28F3N7O3 MolecularWeight: 471.47663

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCN(CC)C1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C18H27N7O.C2HF3O2/c1-5-8-11-25-14-15(21-18(25)24-12-9-19-10-13-24)20-17(22(4)16(14)26)23(6-2)7-3;3-2(4,5)1(6)7/h19H,6-7,9-13H2,1-4H3;(H,6,7)