2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C40H50BrN12O2P — CID 165124686

About 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 165124686) has the molecular formula C40H50BrN12O2P and a molecular weight of 841.80 g/mol. Its IUPAC name is 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 165124686
• Molecular Formula: C40H50BrN12O2P
• Molecular Weight: 841.80 g/mol
• Exact Mass: 840.31
• IUPAC Name: 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(C3CC4(CCN(C5CNC5)CC4)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C40H50BrN12O2P/c1-50-25-26(21-46-50)29-17-33(48-39-45-24-30(41)38(49-39)47-32-6-5-31-36(44-10-9-43-31)37(32)56(3,4)54)35(55-2)18-34(29)53-15-13-52(14-16-53)27-19-40(20-27)7-11-51(12-8-40)28-22-42-23-28/h5-6,9-10,17-18,21,24-25,27-28,42H,7-8,11-16,19-20,22-23H2,1-4H3,(H2,45,47,48,49)
• InChIKey: DLXPMRLJKSJENF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 141.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.80
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 165124686) is 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc(N2CCN(C3CC4(CCN(C5CNC5)CC4)C3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is DLXPMRLJKSJENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50BrN12O2P/c1-50-25-26(21-46-50)29-17-33(48-39-45-24-30(41)38(49-39)47-32-6-5-31-36(44-10-9-43-31)37(32)56(3,4)54)35(55-2)18-34(29)53-15-13-52(14-16-53)27-19-40(20-27)7-11-51(12-8-40)28-22-42-23-28/h5-6,9-10,17-18,21,24-25,27-28,42H,7-8,11-16,19-20,22-23H2,1-4H3,(H2,45,47,48,49).

What are the key properties of 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 841.80 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 165124686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).