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

C29H31N7O4S — CID 168870234

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

2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 168870234) has the molecular formula C29H31N7O4S and a molecular weight of 573.68 g/mol. Its IUPAC name is 2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 168870234
• Molecular Formula: C29H31N7O4S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccoc4)c[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C29H31N7O4S/c1-35(2)41(37,38)25-8-6-5-7-22(25)31-28-26-21(19-10-12-40-17-19)15-30-27(26)33-29(34-28)32-23-13-20-16-36(3)11-9-18(20)14-24(23)39-4/h5-8,10,12-15,17H,9,11,16H2,1-4H3,(H3,30,31,32,33,34)
• InChIKey: QCBOOIXEJYWBOT-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 128.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 168870234) is 2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

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

The canonical SMILES for 2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccoc4)c[nH]c3n1)CN(C)CC2.

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

The InChIKey is QCBOOIXEJYWBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4S/c1-35(2)41(37,38)25-8-6-5-7-22(25)31-28-26-21(19-10-12-40-17-19)15-30-27(26)33-29(34-28)32-23-13-20-16-36(3)11-9-18(20)14-24(23)39-4/h5-8,10,12-15,17H,9,11,16H2,1-4H3,(H3,30,31,32,33,34).

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

2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 573.68 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(furan-3-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 168870234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).