7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-[4-(trifluoromethyloxy)phenyl]purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-[4-(trifluoromethyloxy)phenyl]purine-2,6-dione Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-[4-(trifluoromethoxy)phenyl]purine-2,6-dione CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-3-[4-(trifluoromethoxy)phenyl]purine-2,6-dione IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-[4-(trifluoromethoxy)phenyl]purine-2,6-dione Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-3-[4-(trifluoromethoxy)phenyl]xanthine Formula: C21H21F3N6O3 MolecularWeight: 462.42505

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21F3N6O3/c1-3-4-11-29-16-17(26-19(29)28-12-9-25-10-13-28)30(20(32)27(2)18(16)31)14-5-7-15(8-6-14)33-21(22,23)24/h5-8,25H,9-13H2,1-2H3