4-N-[2-(4,4-dimethylpiperidin-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

C30H37N7O3S — CID 168870270

About 4-N-[2-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-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 168870270) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is 4-N-[2-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-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: 168870270
• Molecular Formula: C30H37N7O3S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.27
• IUPAC Name: 4-N-[2-(4,4-dimethylpiperidin-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)N3CCC(C)(C)CC3)c3cc[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C30H37N7O3S/c1-30(2)11-15-37(16-12-30)41(38,39)26-8-6-5-7-23(26)32-28-22-9-13-31-27(22)34-29(35-28)33-24-17-21-19-36(3)14-10-20(21)18-25(24)40-4/h5-9,13,17-18H,10-12,14-16,19H2,1-4H3,(H3,31,32,33,34,35)
• InChIKey: OSPGDUKEFDGHJB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-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 168870270) is 4-N-[2-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-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)N3CCC(C)(C)CC3)c3cc[nH]c3n1)CN(C)CC2.

What is the InChIKey of 4-N-[2-(4,4-dimethylpiperidin-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 OSPGDUKEFDGHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-30(2)11-15-37(16-12-30)41(38,39)26-8-6-5-7-23(26)32-28-22-9-13-31-27(22)34-29(35-28)33-24-17-21-19-36(3)14-10-20(21)18-25(24)40-4/h5-9,13,17-18H,10-12,14-16,19H2,1-4H3,(H3,31,32,33,34,35).

What are the key properties of 4-N-[2-(4,4-dimethylpiperidin-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-(4,4-dimethylpiperidin-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 575.74 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(4,4-dimethylpiperidin-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 168870270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).