[4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

C24H23F3N7O4P — CID 67480164

About [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

[4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (PubChem CID 67480164) has the molecular formula C24H23F3N7O4P and a molecular weight of 561.46 g/mol. Its IUPAC name is [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
• PubChem CID: 67480164
• Molecular Formula: C24H23F3N7O4P
• Molecular Weight: 561.46 g/mol
• Exact Mass: 561.15
• IUPAC Name: [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
• SMILES: CNC(=O)c1cc(-c2cnn(C)c2)ccc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C24H23F3N7O4P/c1-28-22(35)18-9-15(16-10-30-34(2)12-16)5-8-20(18)32-21-19(24(25,26)27)11-29-23(33-21)31-17-6-3-14(4-7-17)13-39(36,37)38/h3-12H,13H2,1-2H3,(H,28,35)(H2,36,37,38)(H2,29,31,32,33)
• InChIKey: JMMGDNFXMVUVGZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 154.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.46
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The IUPAC name of [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (CID 67480164) is [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is CNC(=O)c1cc(-c2cnn(C)c2)ccc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2)ncc1C(F)(F)F.

What is the InChIKey of [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The InChIKey is JMMGDNFXMVUVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N7O4P/c1-28-22(35)18-9-15(16-10-30-34(2)12-16)5-8-20(18)32-21-19(24(25,26)27)11-29-23(33-21)31-17-6-3-14(4-7-17)13-39(36,37)38/h3-12H,13H2,1-2H3,(H,28,35)(H2,36,37,38)(H2,29,31,32,33).

What are the key properties of [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

[4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid has a molecular weight of 561.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 67480164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).