[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

C20H20F3N6O5P — CID 67480080

About [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (PubChem CID 67480080) has the molecular formula C20H20F3N6O5P and a molecular weight of 512.39 g/mol. Its IUPAC name is [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
• PubChem CID: 67480080
• Molecular Formula: C20H20F3N6O5P
• Molecular Weight: 512.39 g/mol
• Exact Mass: 512.12
• IUPAC Name: [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
• SMILES: CNC(=O)c1ncccc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2OC)ncc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N6O5P/c1-24-18(30)16-14(4-3-7-25-16)27-17-12(20(21,22)23)9-26-19(29-17)28-13-6-5-11(8-15(13)34-2)10-35(31,32)33/h3-9H,10H2,1-2H3,(H,24,30)(H2,31,32,33)(H2,26,27,28,29)
• InChIKey: NFOOLYJHNIFSGP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 158.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	3.42
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 [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The IUPAC name of [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (CID 67480080) is [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

What is the SMILES notation for [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The canonical SMILES for [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is CNC(=O)c1ncccc1Nc1nc(Nc2ccc(CP(=O)(O)O)cc2OC)ncc1C(F)(F)F.

What is the InChIKey of [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

The InChIKey is NFOOLYJHNIFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N6O5P/c1-24-18(30)16-14(4-3-7-25-16)27-17-12(20(21,22)23)9-26-19(29-17)28-13-6-5-11(8-15(13)34-2)10-35(31,32)33/h3-9H,10H2,1-2H3,(H,24,30)(H2,31,32,33)(H2,26,27,28,29).

What are the key properties of [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?

[3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid has a molecular weight of 512.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[[4-[[2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 67480080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).