ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid

C28H31F3N7O5P — CID 140618247

About ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid

ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (PubChem CID 140618247) has the molecular formula C28H31F3N7O5P and a molecular weight of 633.57 g/mol. Its IUPAC name is ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
• PubChem CID: 140618247
• Molecular Formula: C28H31F3N7O5P
• Molecular Weight: 633.57 g/mol
• Exact Mass: 633.21
• IUPAC Name: ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
• SMILES: CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4)cc3C(=O)NC)n2)cc1
• InChI: InChI=1S/C28H31F3N7O5P/c1-3-43-44(41,42)17-18-5-8-21(9-6-18)35-27-33-15-23(28(29,30)31)25(37-27)36-24-10-7-19(13-22(24)26(40)32-2)20-14-34-38(16-20)11-4-12-39/h5-10,13-16,39H,3-4,11-12,17H2,1-2H3,(H,32,40)(H,41,42)(H2,33,35,36,37)
• InChIKey: BXKJVLWBHQFZOU-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 163.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The IUPAC name of ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid (CID 140618247) is ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid.

What is the SMILES notation for ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The canonical SMILES for ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4)cc3C(=O)NC)n2)cc1.

What is the InChIKey of ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

The InChIKey is BXKJVLWBHQFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N7O5P/c1-3-43-44(41,42)17-18-5-8-21(9-6-18)35-27-33-15-23(28(29,30)31)25(37-27)36-24-10-7-19(13-22(24)26(40)32-2)20-14-34-38(16-20)11-4-12-39/h5-10,13-16,39H,3-4,11-12,17H2,1-2H3,(H,32,40)(H,41,42)(H2,33,35,36,37).

What are the key properties of ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid?

ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid has a molecular weight of 633.57 g/mol, XLogP of 5.31, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[[4-[[4-[4-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid is sourced from PubChem (CID 140618247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).