2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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

C30H34N8O4S — CID 168870213

About 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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 168870213) has the molecular formula C30H34N8O4S and a molecular weight of 602.72 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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: 168870213
• Molecular Formula: C30H34N8O4S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.24
• IUPAC Name: 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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(-c4c(C)noc4C)c[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C30H34N8O4S/c1-17-26(18(2)42-36-17)21-15-31-28-27(21)29(32-22-9-7-8-10-25(22)43(39,40)37(3)4)35-30(34-28)33-23-13-20-16-38(5)12-11-19(20)14-24(23)41-6/h7-10,13-15H,11-12,16H2,1-6H3,(H3,31,32,33,34,35)
• InChIKey: KWEHRXROECQGDT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 141.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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 168870213) is 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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(-c4c(C)noc4C)c[nH]c3n1)CN(C)CC2.

What is the InChIKey of 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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 KWEHRXROECQGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4S/c1-17-26(18(2)42-36-17)21-15-31-28-27(21)29(32-22-9-7-8-10-25(22)43(39,40)37(3)4)35-30(34-28)33-23-13-20-16-38(5)12-11-19(20)14-24(23)41-6/h7-10,13-15H,11-12,16H2,1-6H3,(H3,31,32,33,34,35).

What are the key properties of 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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-(3,5-dimethyl-1,2-oxazol-4-yl)-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 602.72 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-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 168870213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).