2-[[5-(6-amino-3-pyridinyl)-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

C30H33N9O3S — CID 168870307

About 2-[[5-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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 168870307) has the molecular formula C30H33N9O3S and a molecular weight of 599.72 g/mol. Its IUPAC name is 2-[[5-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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: 168870307
• Molecular Formula: C30H33N9O3S
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.24
• IUPAC Name: 2-[[5-(6-amino-3-pyridinyl)-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(-c4ccc(N)nc4)c[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C30H33N9O3S/c1-38(2)43(40,41)25-8-6-5-7-22(25)34-29-27-21(19-9-10-26(31)32-15-19)16-33-28(27)36-30(37-29)35-23-13-20-17-39(3)12-11-18(20)14-24(23)42-4/h5-10,13-16H,11-12,17H2,1-4H3,(H2,31,32)(H3,33,34,35,36,37)
• InChIKey: CEWJXOOYRJSJGV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 154.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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 168870307) is 2-[[5-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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(-c4ccc(N)nc4)c[nH]c3n1)CN(C)CC2.

What is the InChIKey of 2-[[5-(6-amino-3-pyridinyl)-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 CEWJXOOYRJSJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3S/c1-38(2)43(40,41)25-8-6-5-7-22(25)34-29-27-21(19-9-10-26(31)32-15-19)16-33-28(27)36-30(37-29)35-23-13-20-17-39(3)12-11-18(20)14-24(23)42-4/h5-10,13-16H,11-12,17H2,1-4H3,(H2,31,32)(H3,33,34,35,36,37).

What are the key properties of 2-[[5-(6-amino-3-pyridinyl)-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-(6-amino-3-pyridinyl)-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 599.72 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(6-amino-3-pyridinyl)-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 168870307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).