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

C31H34N8O3S — CID 168870263

About 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 168870263) has the molecular formula C31H34N8O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 168870263
• Molecular Formula: C31H34N8O3S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.25
• IUPAC Name: 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(4-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cnccc4C)c[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C31H34N8O3S/c1-19-10-12-32-16-22(19)23-17-33-29-28(23)30(34-24-8-6-7-9-27(24)43(40,41)38(2)3)37-31(36-29)35-25-14-21-18-39(4)13-11-20(21)15-26(25)42-5/h6-10,12,14-17H,11,13,18H2,1-5H3,(H3,33,34,35,36,37)
• InChIKey: HWLJSQXXFVFQQZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
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-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 168870263) is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cnccc4C)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-(4-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is HWLJSQXXFVFQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3S/c1-19-10-12-32-16-22(19)23-17-33-29-28(23)30(34-24-8-6-7-9-27(24)43(40,41)38(2)3)37-31(36-29)35-25-14-21-18-39(4)13-11-20(21)15-26(25)42-5/h6-10,12,14-17H,11,13,18H2,1-5H3,(H3,33,34,35,36,37).

What are the key properties of 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 598.73 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 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-(4-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 168870263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).