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

C29H33N9O3S — CID 168870250

About 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(5-methyl-1H-pyrazol-4-yl)-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-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 168870250) has the molecular formula C29H33N9O3S and a molecular weight of 587.71 g/mol. Its IUPAC name is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(5-methyl-1H-pyrazol-4-yl)-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-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 168870250
• Molecular Formula: C29H33N9O3S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cn[nH]c4C)c[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C29H33N9O3S/c1-17-20(15-31-36-17)21-14-30-27-26(21)28(32-22-8-6-7-9-25(22)42(39,40)37(2)3)35-29(34-27)33-23-12-19-16-38(4)11-10-18(19)13-24(23)41-5/h6-9,12-15H,10-11,16H2,1-5H3,(H,31,36)(H3,30,32,33,34,35)
• InChIKey: IOTHWMPARWFJSY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 144.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(5-methyl-1H-pyrazol-4-yl)-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-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 168870250) is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(5-methyl-1H-pyrazol-4-yl)-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-(5-methyl-1H-pyrazol-4-yl)-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-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cn[nH]c4C)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-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is IOTHWMPARWFJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3S/c1-17-20(15-31-36-17)21-14-30-27-26(21)28(32-22-8-6-7-9-25(22)42(39,40)37(2)3)35-29(34-27)33-23-12-19-16-38(4)11-10-18(19)13-24(23)41-5/h6-9,12-15H,10-11,16H2,1-5H3,(H,31,36)(H3,30,32,33,34,35).

What are the key properties of 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(5-methyl-1H-pyrazol-4-yl)-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-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 587.71 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-(5-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 168870250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).