5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine

C29H29BrN7O3PS — CID 175105819

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 175105819) has the molecular formula C29H29BrN7O3PS and a molecular weight of 666.54 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 175105819
• Molecular Formula: C29H29BrN7O3PS
• Molecular Weight: 666.54 g/mol
• Exact Mass: 665.10
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1c(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)cc(-c2ccsc2)cc1N1CCOCC1
• InChI: InChI=1S/C29H29BrN7O3PS/c1-39-26-23(14-19(18-6-13-42-17-18)15-24(26)37-9-11-40-12-10-37)35-29-33-16-20(30)28(36-29)34-22-5-4-21-25(32-8-7-31-21)27(22)41(2,3)38/h4-8,13-17H,9-12H2,1-3H3,(H2,33,34,35,36)
• InChIKey: KNKGHUMQRBDGPJ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine (CID 175105819) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine is COc1c(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)cc(-c2ccsc2)cc1N1CCOCC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is KNKGHUMQRBDGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN7O3PS/c1-39-26-23(14-19(18-6-13-42-17-18)15-24(26)37-9-11-40-12-10-37)35-29-33-16-20(30)28(36-29)34-22-5-4-21-25(32-8-7-31-21)27(22)41(2,3)38/h4-8,13-17H,9-12H2,1-3H3,(H2,33,34,35,36).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 666.54 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175105819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).