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

C29H37N7O3S — CID 168870243

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

2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide (PubChem CID 168870243) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide
• PubChem CID: 168870243
• Molecular Formula: C29H37N7O3S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.27
• IUPAC Name: 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)nc2[nH]ccc12
• InChI: InChI=1S/C29H37N7O3S/c1-5-14-36(15-6-2)40(37,38)26-10-8-7-9-23(26)31-28-22-11-13-30-27(22)33-29(34-28)32-24-17-21-19-35(3)16-12-20(21)18-25(24)39-4/h7-11,13,17-18H,5-6,12,14-16,19H2,1-4H3,(H3,30,31,32,33,34)
• InChIKey: KWLZWFQMXICBNW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	5.25
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]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide?

The IUPAC name of 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide (CID 168870243) is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide.

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

The canonical SMILES for 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)nc2[nH]ccc12.

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

The InChIKey is KWLZWFQMXICBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3S/c1-5-14-36(15-6-2)40(37,38)26-10-8-7-9-23(26)31-28-22-11-13-30-27(22)33-29(34-28)32-24-17-21-19-35(3)16-12-20(21)18-25(24)39-4/h7-11,13,17-18H,5-6,12,14-16,19H2,1-4H3,(H3,30,31,32,33,34).

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

2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide has a molecular weight of 563.73 g/mol, XLogP of 5.25, 11 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]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 168870243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).