3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol

C27H26FN7O4S — CID 89112947

About 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol

3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol (PubChem CID 89112947) has the molecular formula C27H26FN7O4S and a molecular weight of 563.62 g/mol. Its IUPAC name is 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol.

Molecular Properties

• Compound Name: 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol
• PubChem CID: 89112947
• Molecular Formula: C27H26FN7O4S
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.18
• IUPAC Name: 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol
• SMILES: Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1S(=O)(=O)c1cccc(O)c1
• InChI: InChI=1S/C27H26FN7O4S/c1-18-13-19(7-8-25(18)40(37,38)23-4-2-3-22(36)14-23)32-21-6-5-20(29-15-21)16-31-34-27-30-17-24(28)26(33-27)35-9-11-39-12-10-35/h2-8,13-17,32,36H,9-12H2,1H3,(H,30,33,34)/b31-16+
• InChIKey: XUZQJASBCWQEAW-WCMJOSRZSA-N
• XLogP: 3.88
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol?

The IUPAC name of 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol (CID 89112947) is 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol.

What is the SMILES notation for 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol?

The canonical SMILES for 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1S(=O)(=O)c1cccc(O)c1.

What is the InChIKey of 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol?

The InChIKey is XUZQJASBCWQEAW-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H26FN7O4S/c1-18-13-19(7-8-25(18)40(37,38)23-4-2-3-22(36)14-23)32-21-6-5-20(29-15-21)16-31-34-27-30-17-24(28)26(33-27)35-9-11-39-12-10-35/h2-8,13-17,32,36H,9-12H2,1H3,(H,30,33,34)/b31-16+.

What are the key properties of 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol?

3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol has a molecular weight of 563.62 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]sulfonylphenol is sourced from PubChem (CID 89112947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).