[2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

C21H20F2N5O5P — CID 138720905

About [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 138720905) has the molecular formula C21H20F2N5O5P and a molecular weight of 491.39 g/mol. Its IUPAC name is [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 138720905
• Molecular Formula: C21H20F2N5O5P
• Molecular Weight: 491.39 g/mol
• Exact Mass: 491.12
• IUPAC Name: [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: NC1C(c2cc(Cc3cnc(Nc4ccccc4F)c(F)c3)no2)=CC=CN1COP(=O)(O)O
• InChI: InChI=1S/C21H20F2N5O5P/c22-16-5-1-2-6-18(16)26-21-17(23)9-13(11-25-21)8-14-10-19(33-27-14)15-4-3-7-28(20(15)24)12-32-34(29,30)31/h1-7,9-11,20H,8,12,24H2,(H,25,26)(H2,29,30,31)
• InChIKey: SBJITENSSODBPA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 146.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.39
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
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 [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 138720905) is [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is NC1C(c2cc(Cc3cnc(Nc4ccccc4F)c(F)c3)no2)=CC=CN1COP(=O)(O)O.

What is the InChIKey of [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is SBJITENSSODBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N5O5P/c22-16-5-1-2-6-18(16)26-21-17(23)9-13(11-25-21)8-14-10-19(33-27-14)15-4-3-7-28(20(15)24)12-32-34(29,30)31/h1-7,9-11,20H,8,12,24H2,(H,25,26)(H2,29,30,31).

What are the key properties of [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

[2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 491.39 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[5-fluoro-6-(2-fluoroanilino)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 138720905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).