6-butyl-3-methyl-1-phenyl-4-[4-(phenylmethyl)sulfonyl-1,4-diazepan-1-yl]pyrazolo[3,4-d]pyrimidine

Systemtic Name: 6-butyl-3-methyl-1-phenyl-4-[4-(phenylmethyl)sulfonyl-1,4-diazepan-1-yl]pyrazolo[3,4-d]pyrimidine Openeye Name: 4-(4-benzylsulfonyl-1,4-diazepan-1-yl)-6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidine CAS Name: 6-butyl-3-methyl-1-phenyl-4-[4-(phenylmethyl)sulfonyl-1,4-diazepan-1-yl]pyrazolo[3,4-d]pyrimidine IUPAC Name: 4-(4-benzylsulfonyl-1,4-diazepan-1-yl)-6-butyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidine Traditional Name: 4-(4-benzylsulfonyl-1,4-diazepan-1-yl)-6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidine Formula: C28H34N6O2S MolecularWeight: 518.67356

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(C(=NN2C3=CC=CC=C3)C)C(=N1)N4CCCN(CC4)S(=O)(=O)CC5=CC=CC=C5

Isomeric SMILES

CCCCC1=NC2=C(C(=NN2C3=CC=CC=C3)C)C(=N1)N4CCCN(CC4)S(=O)(=O)CC5=CC=CC=C5

InChI

InChI=1S/C28H34N6O2S/c1-3-4-16-25-29-27(26-22(2)31-34(28(26)30-25)24-14-9-6-10-15-24)32-17-11-18-33(20-19-32)37(35,36)21-23-12-7-5-8-13-23/h5-10,12-15H,3-4,11,16-21H2,1-2H3