1-[4-(6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylsulfanyl-ethanone

Systemtic Name: 1-[4-(6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylsulfanyl-ethanone Openeye Name: 1-[4-(6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylsulfanyl-ethanone CAS Name: 1-[4-(6-butyl-3-methyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)-1,4-diazepan-1-yl]-2-(phenylthio)ethanone IUPAC Name: 1-[4-(6-butyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylsulfanylethanone Traditional Name: 1-[4-(6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-2-(phenylthio)ethanone Formula: C29H34N6OS MolecularWeight: 514.68486

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(C(=NN2C3=CC=CC=C3)C)C(=N1)N4CCCN(CC4)C(=O)CSC5=CC=CC=C5

Isomeric SMILES

CCCCC1=NC2=C(C(=NN2C3=CC=CC=C3)C)C(=N1)N4CCCN(CC4)C(=O)CSC5=CC=CC=C5

InChI

InChI=1S/C29H34N6OS/c1-3-4-16-25-30-28(27-22(2)32-35(29(27)31-25)23-12-7-5-8-13-23)34-18-11-17-33(19-20-34)26(36)21-37-24-14-9-6-10-15-24/h5-10,12-15H,3-4,11,16-21H2,1-2H3