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

C27H31N7O4S — CID 168870266

About 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-morpholin-4-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-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 168870266) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-morpholin-4-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-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 168870266
• Molecular Formula: C27H31N7O4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCOCC3)c3cc[nH]c3n1)CN(C)CC2
• InChI: InChI=1S/C27H31N7O4S/c1-33-10-8-18-16-23(37-2)22(15-19(18)17-33)30-27-31-25-20(7-9-28-25)26(32-27)29-21-5-3-4-6-24(21)39(35,36)34-11-13-38-14-12-34/h3-7,9,15-16H,8,10-14,17H2,1-2H3,(H3,28,29,30,31,32)
• InChIKey: DDQGHLJCQQYZHF-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-morpholin-4-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-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 168870266) is 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N3CCOCC3)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-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is DDQGHLJCQQYZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-33-10-8-18-16-23(37-2)22(15-19(18)17-33)30-27-31-25-20(7-9-28-25)26(32-27)29-21-5-3-4-6-24(21)39(35,36)34-11-13-38-14-12-34/h3-7,9,15-16H,8,10-14,17H2,1-2H3,(H3,28,29,30,31,32).

What are the key properties of 2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-N-(2-morpholin-4-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-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 549.66 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-morpholin-4-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 168870266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).