4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C28H33N7O3S — CID 168870211

About 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168870211) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 168870211
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CC(C)(C)C3)c3cc[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C28H33N7O3S/c1-28(2)16-35(17-28)39(36,37)24-8-6-5-7-21(24)30-26-20-9-11-29-25(20)32-27(33-26)31-22-13-19-15-34(3)12-10-18(19)14-23(22)38-4/h5-9,11,13-14H,10,12,15-17H2,1-4H3,(H3,29,30,31,32,33)
• InChIKey: RMXJTHXQASHJKL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 168870211) is 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CC(C)(C)C3)c3cc[nH]c3n1)CN(C)CC2.

What is the InChIKey of 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is RMXJTHXQASHJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-28(2)16-35(17-28)39(36,37)24-8-6-5-7-21(24)30-26-20-9-11-29-25(20)32-27(33-26)31-22-13-19-15-34(3)12-10-18(19)14-23(22)38-4/h5-9,11,13-14H,10,12,15-17H2,1-4H3,(H3,29,30,31,32,33).

What are the key properties of 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 547.69 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(3,3-dimethylazetidin-1-yl)sulfonylphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168870211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).