5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine

C₂₄H₂₇BrN₇O₂P — CID 155427127

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 155427127) has the molecular formula C₂₄H₂₇BrN₇O₂P and a molecular weight of 556.41 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155427127
• Molecular Formula: C₂₄H₂₇BrN₇O₂P
• Molecular Weight: 556.41 g/mol
• Exact Mass: 555.11
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1NC
• InChI: InChI=1S/C24H27BrN7O2P/c1-6-14-11-19(20(34-3)12-18(14)26-2)31-24-29-13-15(25)23(32-24)30-17-8-7-16-21(28-10-9-27-16)22(17)35(4,5)33/h7-13,26H,6H2,1-5H3,(H2,29,30,31,32)
• InChIKey: KIXGIUGAMSOKAW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 113.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.41
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine (CID 155427127) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1NC.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine?

The InChIKey is KIXGIUGAMSOKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN7O2P/c1-6-14-11-19(20(34-3)12-18(14)26-2)31-24-29-13-15(25)23(32-24)30-17-8-7-16-21(28-10-9-27-16)22(17)35(4,5)33/h7-13,26H,6H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 556.41 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155427127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155427127 — identifiers, structure, computed properties (public domain)

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