2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C31H33N7O3S — CID 168870216

About 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 168870216) has the molecular formula C31H33N7O3S and a molecular weight of 583.72 g/mol. Its IUPAC name is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 168870216
• Molecular Formula: C31H33N7O3S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.24
• IUPAC Name: 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccccc4)c[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C31H33N7O3S/c1-37(2)42(39,40)27-13-9-8-12-24(27)33-30-28-23(20-10-6-5-7-11-20)18-32-29(28)35-31(36-30)34-25-16-22-19-38(3)15-14-21(22)17-26(25)41-4/h5-13,16-18H,14-15,19H2,1-4H3,(H3,32,33,34,35,36)
• InChIKey: NPQIBXZBWJVWHT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 168870216) is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccccc4)c[nH]c3n1)CN(C)CC2.

What is the InChIKey of 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is NPQIBXZBWJVWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3S/c1-37(2)42(39,40)27-13-9-8-12-24(27)33-30-28-23(20-10-6-5-7-11-20)18-32-29(28)35-31(36-30)34-25-16-22-19-38(3)15-14-21(22)17-26(25)41-4/h5-13,16-18H,14-15,19H2,1-4H3,(H3,32,33,34,35,36).

What are the key properties of 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 583.72 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 168870216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).