5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C₃₂H₄₃BrN₉O₂P — CID 155427098

About 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 155427098) has the molecular formula C₃₂H₄₃BrN₉O₂P and a molecular weight of 696.64 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 155427098
• Molecular Formula: C₃₂H₄₃BrN₉O₂P
• Molecular Weight: 696.64 g/mol
• Exact Mass: 695.25
• IUPAC Name: 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N(C)CCN(C)C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C32H43BrN9O2P/c1-21-18-26(28(44-5)19-27(21)42-14-10-22(11-15-42)41(4)17-16-40(2)3)38-32-36-20-23(33)31(39-32)37-25-9-8-24-29(35-13-12-34-24)30(25)45(6,7)43/h8-9,12-13,18-20,22H,10-11,14-17H2,1-7H3,(H2,36,37,38,39)
• InChIKey: XQCZHAJCRYMQIL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.64
LogP ≤ 5	5.70
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-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 155427098) is 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N(C)CCN(C)C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is XQCZHAJCRYMQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN9O2P/c1-21-18-26(28(44-5)19-27(21)42-14-10-22(11-15-42)41(4)17-16-40(2)3)38-32-36-20-23(33)31(39-32)37-25-9-8-24-29(35-13-12-34-24)30(25)45(6,7)43/h8-9,12-13,18-20,22H,10-11,14-17H2,1-7H3,(H2,36,37,38,39).

What are the key properties of 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 696.64 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155427098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155427098 — identifiers, structure, computed properties (public domain)

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