[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

Systemtic Name: [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[2-(5-isoquinolylsulfonylamino)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[2-(5-isoquinolinylsulfonylamino)-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl]phenyl] ester IUPAC Name: [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[2-(5-isoquinolylsulfonylamino)-3-[4-(2-pyrimidyl)piperazino]propyl]phenyl] ester Formula: C35H33N7O5S2 MolecularWeight: 695.81042

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CN=C4)NS(=O)(=O)C5=CC=CC6=C5C=CN=C6)C7=NC=CC=N7

Isomeric SMILES

C1CN(CCN1CC(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CN=C4)NS(=O)(=O)C5=CC=CC6=C5C=CN=C6)C7=NC=CC=N7

InChI

InChI=1S/C35H33N7O5S2/c43-48(44,33-6-1-4-27-23-36-16-12-31(27)33)40-29(25-41-18-20-42(21-19-41)35-38-14-3-15-39-35)22-26-8-10-30(11-9-26)47-49(45,46)34-7-2-5-28-24-37-17-13-32(28)34/h1-17,23-24,29,40H,18-22,25H2