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

C27H27FN8O2 — CID 58876972

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

3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol (PubChem CID 58876972) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol.

Molecular Properties

• Compound Name: 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol
• PubChem CID: 58876972
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol
• SMILES: Cc1cc(O)cc(Nc2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1
• InChI: InChI=1S/C27H27FN8O2/c1-18-11-23(14-24(37)12-18)33-20-4-2-3-19(13-20)32-22-6-5-21(29-15-22)16-31-35-27-30-17-25(28)26(34-27)36-7-9-38-10-8-36/h2-6,11-17,32-33,37H,7-10H2,1H3,(H,30,34,35)/b31-16+
• InChIKey: BAWDIZFGLVFZER-WCMJOSRZSA-N
• XLogP: 4.79
• TPSA: 119.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol?

The IUPAC name of 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol (CID 58876972) is 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol.

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

The canonical SMILES for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol is Cc1cc(O)cc(Nc2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)c2)c1.

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

The InChIKey is BAWDIZFGLVFZER-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-18-11-23(14-24(37)12-18)33-20-4-2-3-19(13-20)32-22-6-5-21(29-15-22)16-31-35-27-30-17-25(28)26(34-27)36-7-9-38-10-8-36/h2-6,11-17,32-33,37H,7-10H2,1H3,(H,30,34,35)/b31-16+.

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

3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol has a molecular weight of 514.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]anilino]-5-methylphenol is sourced from PubChem (CID 58876972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).