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

C30H32N8O3S — CID 168870258

About 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-pyridin-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-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 168870258) has the molecular formula C30H32N8O3S and a molecular weight of 584.71 g/mol. Its IUPAC name is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-pyridin-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-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 168870258
• Molecular Formula: C30H32N8O3S
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.23
• IUPAC Name: 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccncc4)c[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C30H32N8O3S/c1-37(2)42(39,40)26-8-6-5-7-23(26)33-29-27-22(19-9-12-31-13-10-19)17-32-28(27)35-30(36-29)34-24-15-21-18-38(3)14-11-20(21)16-25(24)41-4/h5-10,12-13,15-17H,11,14,18H2,1-4H3,(H3,32,33,34,35,36)
• InChIKey: MUAFQZMOAIBXEI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.75
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-pyridin-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-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 168870258) is 2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-pyridin-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-pyridin-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-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4ccncc4)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-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is MUAFQZMOAIBXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3S/c1-37(2)42(39,40)26-8-6-5-7-23(26)33-29-27-22(19-9-12-31-13-10-19)17-32-28(27)35-30(36-29)34-24-15-21-18-38(3)14-11-20(21)16-25(24)41-4/h5-10,12-13,15-17H,11,14,18H2,1-4H3,(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-pyridin-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-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 584.71 g/mol, XLogP of 4.75, 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-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 168870258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).