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

C26H30N6O3S — CID 168870260

About 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-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-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168870260) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-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-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 168870260
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C26H30N6O3S/c1-16(2)36(33,34)23-8-6-5-7-20(23)28-25-19-9-11-27-24(19)30-26(31-25)29-21-13-18-15-32(3)12-10-17(18)14-22(21)35-4/h5-9,11,13-14,16H,10,12,15H2,1-4H3,(H3,27,28,29,30,31)
• InChIKey: HSIFFDHYJKXOHE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
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-propan-2-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-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 168870260) is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-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-propan-2-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-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)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-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is HSIFFDHYJKXOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-16(2)36(33,34)23-8-6-5-7-20(23)28-25-19-9-11-27-24(19)30-26(31-25)29-21-13-18-15-32(3)12-10-17(18)14-22(21)35-4/h5-9,11,13-14,16H,10,12,15H2,1-4H3,(H3,27,28,29,30,31).

What are the key properties of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-propan-2-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-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 506.63 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-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168870260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).