3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid

C24H26BrF3N5O4P — CID 67256613

About 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid

3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 67256613) has the molecular formula C24H26BrF3N5O4P and a molecular weight of 616.38 g/mol. Its IUPAC name is 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
• PubChem CID: 67256613
• Molecular Formula: C24H26BrF3N5O4P
• Molecular Weight: 616.38 g/mol
• Exact Mass: 615.09
• IUPAC Name: 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
• SMILES: CCC(CC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Br)cc3C(=O)NC)n2)cc1)P(=O)(O)O
• InChI: InChI=1S/C24H26BrF3N5O4P/c1-4-23(5-2,38(35,36)37)14-6-9-16(10-7-14)31-22-30-13-18(24(26,27)28)20(33-22)32-19-11-8-15(25)12-17(19)21(34)29-3/h6-13H,4-5H2,1-3H3,(H,29,34)(H2,35,36,37)(H2,30,31,32,33)
• InChIKey: GURVMLBHGXCWCW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 136.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.38
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

The IUPAC name of 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid (CID 67256613) is 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid.

What is the SMILES notation for 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

The canonical SMILES for 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(Br)cc3C(=O)NC)n2)cc1)P(=O)(O)O.

What is the InChIKey of 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

The InChIKey is GURVMLBHGXCWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3N5O4P/c1-4-23(5-2,38(35,36)37)14-6-9-16(10-7-14)31-22-30-13-18(24(26,27)28)20(33-22)32-19-11-8-15(25)12-17(19)21(34)29-3/h6-13H,4-5H2,1-3H3,(H,29,34)(H2,35,36,37)(H2,30,31,32,33).

What are the key properties of 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid?

3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 616.38 g/mol, XLogP of 6.30, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-bromo-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67256613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).