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

C29H33F3N7O5P — CID 140618254

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

[4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid (PubChem CID 140618254) has the molecular formula C29H33F3N7O5P and a molecular weight of 647.60 g/mol. Its IUPAC name is [4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid
• PubChem CID: 140618254
• Molecular Formula: C29H33F3N7O5P
• Molecular Weight: 647.60 g/mol
• Exact Mass: 647.22
• IUPAC Name: [4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCCO)c4)cc3C(=O)N(C)C)n2)cc1
• InChI: InChI=1S/C29H33F3N7O5P/c1-4-44-45(42,43)18-19-6-9-22(10-7-19)35-28-33-16-24(29(30,31)32)26(37-28)36-25-11-8-20(14-23(25)27(41)38(2)3)21-15-34-39(17-21)12-5-13-40/h6-11,14-17,40H,4-5,12-13,18H2,1-3H3,(H,42,43)(H2,33,35,36,37)
• InChIKey: AAFYJQVHVJSCOL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 154.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
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 [4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid?

The IUPAC name of [4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid (CID 140618254) is [4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid.

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

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

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

The InChIKey is AAFYJQVHVJSCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N7O5P/c1-4-44-45(42,43)18-19-6-9-22(10-7-19)35-28-33-16-24(29(30,31)32)26(37-28)36-25-11-8-20(14-23(25)27(41)38(2)3)21-15-34-39(17-21)12-5-13-40/h6-11,14-17,40H,4-5,12-13,18H2,1-3H3,(H,42,43)(H2,33,35,36,37).

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

[4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid has a molecular weight of 647.60 g/mol, XLogP of 5.65, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-(dimethylcarbamoyl)-4-[1-(3-hydroxypropyl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-ethoxyphosphinic acid is sourced from PubChem (CID 140618254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).