4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine

C23H26ClN8O2P — CID 155183896

About 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine

4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine (PubChem CID 155183896) has the molecular formula C23H26ClN8O2P and a molecular weight of 512.94 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine
• PubChem CID: 155183896
• Molecular Formula: C23H26ClN8O2P
• Molecular Weight: 512.94 g/mol
• Exact Mass: 512.16
• IUPAC Name: 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine
• SMILES: CCNc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)cc1N
• InChI: InChI=1S/C23H26ClN8O2P/c1-5-26-17-11-19(34-2)18(10-14(17)25)31-23-29-12-13(24)22(32-23)30-16-7-6-15-20(28-9-8-27-15)21(16)35(3,4)33/h6-12,26H,5,25H2,1-4H3,(H2,29,30,31,32)
• InChIKey: MXRQCIVFQYUTAN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 139.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.94
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine?

The IUPAC name of 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine (CID 155183896) is 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine.

What is the SMILES notation for 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine?

The canonical SMILES for 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine is CCNc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)cc1N.

What is the InChIKey of 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine?

The InChIKey is MXRQCIVFQYUTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN8O2P/c1-5-26-17-11-19(34-2)18(10-14(17)25)31-23-29-12-13(24)22(32-23)30-16-7-6-15-20(28-9-8-27-15)21(16)35(3,4)33/h6-12,26H,5,25H2,1-4H3,(H2,29,30,31,32).

What are the key properties of 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine?

4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine has a molecular weight of 512.94 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]-1-N-ethyl-5-methoxybenzene-1,2,4-triamine is sourced from PubChem (CID 155183896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).