3-[3,5-bis(trifluoromethyl)phenyl]-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 3-[3,5-bis(trifluoromethyl)phenyl]-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 3-[3,5-bis(trifluoromethyl)phenyl]-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 3-[3,5-bis(trifluoromethyl)phenyl]-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 3-[3,5-bis(trifluoromethyl)phenyl]-7-but-2-ynyl-1-methyl-8-piperazino-xanthine Formula: C22H20F6N6O2 MolecularWeight: 514.423619

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20F6N6O2/c1-3-4-7-33-16-17(30-19(33)32-8-5-29-6-9-32)34(20(36)31(2)18(16)35)15-11-13(21(23,24)25)10-14(12-15)22(26,27)28/h10-12,29H,5-9H2,1-2H3