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

C28H33N7O3S — CID 168870207

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

2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168870207) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 168870207
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCCCC3)c3cc[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C28H33N7O3S/c1-34-15-11-19-17-24(38-2)23(16-20(19)18-34)31-28-32-26-21(10-12-29-26)27(33-28)30-22-8-4-5-9-25(22)39(36,37)35-13-6-3-7-14-35/h4-5,8-10,12,16-17H,3,6-7,11,13-15,18H2,1-2H3,(H3,29,30,31,32,33)
• InChIKey: ILMXTYHURLPYON-UHFFFAOYSA-N
• XLogP: 4.62
• 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	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 168870207) is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCCCC3)c3cc[nH]c3n1)CN(C)CC2.

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

The InChIKey is ILMXTYHURLPYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-34-15-11-19-17-24(38-2)23(16-20(19)18-34)31-28-32-26-21(10-12-29-26)27(33-28)30-22-8-4-5-9-25(22)39(36,37)35-13-6-3-7-14-35/h4-5,8-10,12,16-17H,3,6-7,11,13-15,18H2,1-2H3,(H3,29,30,31,32,33).

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

2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 547.69 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-piperidin-1-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168870207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).