3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol

C31H33FN6O2 — CID 58877110

About 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol

3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol (PubChem CID 58877110) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
• PubChem CID: 58877110
• Molecular Formula: C31H33FN6O2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.26
• IUPAC Name: 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol
• SMILES: CC(C)Cc1cc(Nc2cccc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C31H33FN6O2/c1-21(2)15-25-17-27(35-26-7-3-5-22(16-26)23-6-4-8-28(39)18-23)10-9-24(25)19-34-37-31-33-20-29(32)30(36-31)38-11-13-40-14-12-38/h3-10,16-21,35,39H,11-15H2,1-2H3,(H,33,36,37)/b34-19+
• InChIKey: YGRMHJONAAZRQN-ALQBTCKLSA-N
• XLogP: 6.21
• TPSA: 94.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?

The IUPAC name of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol (CID 58877110) is 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol.

What is the SMILES notation for 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?

The canonical SMILES for 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol is CC(C)Cc1cc(Nc2cccc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.

What is the InChIKey of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?

The InChIKey is YGRMHJONAAZRQN-ALQBTCKLSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-21(2)15-25-17-27(35-26-7-3-5-22(16-26)23-6-4-8-28(39)18-23)10-9-24(25)19-34-37-31-33-20-29(32)30(36-31)38-11-13-40-14-12-38/h3-10,16-21,35,39H,11-15H2,1-2H3,(H,33,36,37)/b34-19+.

What are the key properties of 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol?

3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol has a molecular weight of 540.64 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-(2-methylpropyl)anilino]phenyl]phenol is sourced from PubChem (CID 58877110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).