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

C29H26F4N6O2 — CID 58876964

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

2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol (PubChem CID 58876964) has the molecular formula C29H26F4N6O2 and a molecular weight of 566.56 g/mol. Its IUPAC name is 2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol
• PubChem CID: 58876964
• Molecular Formula: C29H26F4N6O2
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.21
• IUPAC Name: 2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol
• SMILES: Cc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C29H26F4N6O2/c1-18-12-22(36-23-14-20(13-21(15-23)29(31,32)33)24-4-2-3-5-26(24)40)7-6-19(18)16-35-38-28-34-17-25(30)27(37-28)39-8-10-41-11-9-39/h2-7,12-17,36,40H,8-11H2,1H3,(H,34,37,38)/b35-16+
• InChIKey: YPBDQKDKJKPXHN-QNVXDBMFSA-N
• XLogP: 6.34
• TPSA: 94.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	6.34
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 2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol?

The IUPAC name of 2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol (CID 58876964) is 2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol.

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

The canonical SMILES for 2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol is Cc1cc(Nc2cc(-c3ccccc3O)cc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.

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

The InChIKey is YPBDQKDKJKPXHN-QNVXDBMFSA-N. The full InChI is InChI=1S/C29H26F4N6O2/c1-18-12-22(36-23-14-20(13-21(15-23)29(31,32)33)24-4-2-3-5-26(24)40)7-6-19(18)16-35-38-28-34-17-25(30)27(37-28)39-8-10-41-11-9-39/h2-7,12-17,36,40H,8-11H2,1H3,(H,34,37,38)/b35-16+.

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

2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol has a molecular weight of 566.56 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]-5-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 58876964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).