5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine

C₃₂H₄₀BrN₈O₃P — CID 155426931

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine (PubChem CID 155426931) has the molecular formula C₃₂H₄₀BrN₈O₃P and a molecular weight of 695.60 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 155426931
• Molecular Formula: C₃₂H₄₀BrN₈O₃P
• Molecular Weight: 695.60 g/mol
• Exact Mass: 694.21
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
• SMILES: CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
• InChI: InChI=1S/C32H40BrN8O3P/c1-6-44-22-18-41(19-22)21-9-13-40(14-10-21)27-16-28(43-3)26(15-20(27)2)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(4,5)42/h7-8,11-12,15-17,21-22H,6,9-10,13-14,18-19H2,1-5H3,(H2,36,37,38,39)
• InChIKey: PMFPCFLSCIWUQO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 117.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.60
LogP ≤ 5	5.92
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-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine (CID 155426931) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine is CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?

The InChIKey is PMFPCFLSCIWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN8O3P/c1-6-44-22-18-41(19-22)21-9-13-40(14-10-21)27-16-28(43-3)26(15-20(27)2)38-32-36-17-23(33)31(39-32)37-25-8-7-24-29(35-12-11-34-24)30(25)45(4,5)42/h7-8,11-12,15-17,21-22H,6,9-10,13-14,18-19H2,1-5H3,(H2,36,37,38,39).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine has a molecular weight of 695.60 g/mol, XLogP of 5.92, 10 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-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155426931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155426931 — identifiers, structure, computed properties (public domain)

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