5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine

C32H41BrN9O3P — CID 167134267

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine (PubChem CID 167134267) has the molecular formula C32H41BrN9O3P and a molecular weight of 710.62 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine
• PubChem CID: 167134267
• Molecular Formula: C32H41BrN9O3P
• Molecular Weight: 710.62 g/mol
• Exact Mass: 709.23
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)OCCN2CCN(C)C1CCN(C)CC1
• InChI: InChI=1S/C32H41BrN9O3P/c1-40-12-8-21(9-13-40)41(2)14-15-42-16-17-45-28-18-25(27(44-3)19-26(28)42)38-32-36-20-22(33)31(39-32)37-24-7-6-23-29(35-11-10-34-23)30(24)46(4,5)43/h6-7,10-11,18-21H,8-9,12-17H2,1-5H3,(H2,36,37,38,39)
• InChIKey: YAMVDLKDKQFRJS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 120.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine (CID 167134267) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)OCCN2CCN(C)C1CCN(C)CC1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine?

The InChIKey is YAMVDLKDKQFRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrN9O3P/c1-40-12-8-21(9-13-40)41(2)14-15-42-16-17-45-28-18-25(27(44-3)19-26(28)42)38-32-36-20-22(33)31(39-32)37-24-7-6-23-29(35-11-10-34-23)30(24)46(4,5)43/h6-7,10-11,18-21H,8-9,12-17H2,1-5H3,(H2,36,37,38,39).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine has a molecular weight of 710.62 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167134267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).