1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea

C21H23FN6O5S — CID 165370377

About 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea

1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea (PubChem CID 165370377) has the molecular formula C21H23FN6O5S and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea
• PubChem CID: 165370377
• Molecular Formula: C21H23FN6O5S
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.14
• IUPAC Name: 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea
• SMILES: COc1cc(-c2ccc(F)c(C)c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(OC)C3)ccn1
• InChI: InChI=1S/C21H23FN6O5S/c1-12-16(22)5-4-15(13-6-7-24-18(8-13)32-3)19(12)26-21(29)27-34(23,30)17-9-25-28-10-14(31-2)11-33-20(17)28/h4-9,14H,10-11H2,1-3H3,(H3,23,26,27,29,30)
• InChIKey: WEMSOHRPLVRKTE-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 142.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea?

The IUPAC name of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea (CID 165370377) is 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea.

What is the SMILES notation for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea?

The canonical SMILES for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea is COc1cc(-c2ccc(F)c(C)c2NC(=O)N=S(N)(=O)c2cnn3c2OCC(OC)C3)ccn1.

What is the InChIKey of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea?

The InChIKey is WEMSOHRPLVRKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O5S/c1-12-16(22)5-4-15(13-6-7-24-18(8-13)32-3)19(12)26-21(29)27-34(23,30)17-9-25-28-10-14(31-2)11-33-20(17)28/h4-9,14H,10-11H2,1-3H3,(H3,23,26,27,29,30).

What are the key properties of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea?

1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea has a molecular weight of 490.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea is sourced from PubChem (CID 165370377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).