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

C21H21FN6O4S — CID 146611503

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

1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146611503) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

• Compound Name: 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• PubChem CID: 146611503
• Molecular Formula: C21H21FN6O4S
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.13
• IUPAC Name: 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
• SMILES: NS(=O)(=NC(=O)Nc1c(-c2ccncc2F)ccc2c1CCC2)c1cnn2c1OCC(O)C2
• InChI: InChI=1S/C21H21FN6O4S/c22-17-8-24-7-6-15(17)16-5-4-12-2-1-3-14(12)19(16)26-21(30)27-33(23,31)18-9-25-28-10-13(29)11-32-20(18)28/h4-9,13,29H,1-3,10-11H2,(H3,23,26,27,30,31)
• InChIKey: SBGMHXPUSCTRRY-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 144.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 146611503) is 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

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

The canonical SMILES for 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is NS(=O)(=NC(=O)Nc1c(-c2ccncc2F)ccc2c1CCC2)c1cnn2c1OCC(O)C2.

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

The InChIKey is SBGMHXPUSCTRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c22-17-8-24-7-6-15(17)16-5-4-12-2-1-3-14(12)19(16)26-21(30)27-33(23,31)18-9-25-28-10-13(29)11-32-20(18)28/h4-9,13,29H,1-3,10-11H2,(H3,23,26,27,30,31).

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

1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 472.50 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 146611503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).