3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol

C27H25ClFN7O2 — CID 58877230

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

3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol (PubChem CID 58877230) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 58877230
• Molecular Formula: C27H25ClFN7O2
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol
• SMILES: Cc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)c(Cl)c1
• InChI: InChI=1S/C27H25ClFN7O2/c1-17-11-20(14-32-35-27-31-15-24(29)26(34-27)36-7-9-38-10-8-36)30-16-25(17)33-19-5-6-22(23(28)13-19)18-3-2-4-21(37)12-18/h2-6,11-16,33,37H,7-10H2,1H3,(H,31,34,35)/b32-14+
• InChIKey: FDAHSQGIXOGSPA-HIWRWHBISA-N
• XLogP: 5.37
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol (CID 58877230) is 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol.

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

The canonical SMILES for 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol is Cc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1ccc(-c2cccc(O)c2)c(Cl)c1.

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

The InChIKey is FDAHSQGIXOGSPA-HIWRWHBISA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-17-11-20(14-32-35-27-31-15-24(29)26(34-27)36-7-9-38-10-8-36)30-16-25(17)33-19-5-6-22(23(28)13-19)18-3-2-4-21(37)12-18/h2-6,11-16,33,37H,7-10H2,1H3,(H,31,34,35)/b32-14+.

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

3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 534.00 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-4-methyl-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 58877230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).