5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine

C28H31BrN7O3P — CID 155426940

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine (PubChem CID 155426940) has the molecular formula C28H31BrN7O3P and a molecular weight of 624.48 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine
• PubChem CID: 155426940
• Molecular Formula: C28H31BrN7O3P
• Molecular Weight: 624.48 g/mol
• Exact Mass: 623.14
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)CCN(C1CCOC1)C2
• InChI: InChI=1S/C28H31BrN7O3P/c1-38-24-13-18-15-36(19-7-11-39-16-19)10-6-17(18)12-23(24)34-28-32-14-20(29)27(35-28)33-22-5-4-21-25(31-9-8-30-21)26(22)40(2,3)37/h4-5,8-9,12-14,19H,6-7,10-11,15-16H2,1-3H3,(H2,32,33,34,35)
• InChIKey: MSEZAHAJVZKKOZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine (CID 155426940) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)CCN(C1CCOC1)C2.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine?

The InChIKey is MSEZAHAJVZKKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN7O3P/c1-38-24-13-18-15-36(19-7-11-39-16-19)10-6-17(18)12-23(24)34-28-32-14-20(29)27(35-28)33-22-5-4-21-25(31-9-8-30-21)26(22)40(2,3)37/h4-5,8-9,12-14,19H,6-7,10-11,15-16H2,1-3H3,(H2,32,33,34,35).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine has a molecular weight of 624.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155426940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).