N-[[4-[4-azanyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2H-pyrazolo[3,4-d]pyrimidin-7-ium-3-yl]phenyl]-phenyl-methyl]-2,5-dimethoxy-benzenesulfonamide

Systemtic Name: N-[[4-[4-azanyl-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2H-pyrazolo[3,4-d]pyrimidin-7-ium-3-yl]phenyl]-phenyl-methyl]-2,5-dimethoxy-benzenesulfonamide Openeye Name: N-[[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2H-pyrazolo[3,4-d]pyrimidin-7-ium-3-yl]phenyl]-phenyl-methyl]-2,5-dimethoxy-benzenesulfonamide CAS Name: N-[[4-[4-amino-7-[4-(4-methyl-1-piperazinyl)cyclohexyl]-2H-pyrazolo[3,4-d]pyrimidin-7-ium-3-yl]phenyl]-phenylmethyl]-2,5-dimethoxybenzenesulfonamide IUPAC Name: N-[[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2H-pyrazolo[3,4-d]pyrimidin-7-ium-3-yl]phenyl]-phenylmethyl]-2,5-dimethoxybenzenesulfonamide Traditional Name: N-[[4-[4-amino-7-[4-(4-methylpiperazino)cyclohexyl]-2H-pyrazolo[3,4-d]pyrimidin-7-ium-3-yl]phenyl]-phenyl-methyl]-2,5-dimethoxy-benzenesulfonamide Formula: C37H45N8O4S+ MolecularWeight: 697.8694

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2CCC(CC2)[N+]3=CN=C(C4=C(NN=C43)C5=CC=C(C=C5)C(C6=CC=CC=C6)NS(=O)(=O)C7=C(C=CC(=C7)OC)OC)N

Isomeric SMILES

CN1CCN(CC1)C2CCC(CC2)[N+]3=CN=C(C4=C(NN=C43)C5=CC=C(C=C5)C(C6=CC=CC=C6)NS(=O)(=O)C7=C(C=CC(=C7)OC)OC)N

InChI

InChI=1S/C37H44N8O4S/c1-43-19-21-44(22-20-43)28-13-15-29(16-14-28)45-24-39-36(38)33-35(40-41-37(33)45)27-11-9-26(10-12-27)34(25-7-5-4-6-8-25)42-50(46,47)32-23-30(48-2)17-18-31(32)49-3/h4-12,17-18,23-24,28-29,34,42H,13-16,19-22H2,1-3H3,(H2,38,40,41)/p+1