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

C26H23ClFN7O2 — CID 90887039

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

2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 90887039) has the molecular formula C26H23ClFN7O2 and a molecular weight of 519.97 g/mol. Its IUPAC name is 2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 90887039
• Molecular Formula: C26H23ClFN7O2
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: Oc1ccccc1-c1cc(Cl)cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1
• InChI: InChI=1S/C26H23ClFN7O2/c27-18-11-17(22-3-1-2-4-24(22)36)12-21(13-18)32-20-6-5-19(29-14-20)15-31-34-26-30-16-23(28)25(33-26)35-7-9-37-10-8-35/h1-6,11-14,16,32,36H,7-10,15H2/b34-31+
• InChIKey: FOZBBHKPBZKXKV-WUVHBKSUSA-N
• XLogP: 5.90
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 90887039) is 2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.

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

The canonical SMILES for 2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is Oc1ccccc1-c1cc(Cl)cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1.

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

The InChIKey is FOZBBHKPBZKXKV-WUVHBKSUSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/c27-18-11-17(22-3-1-2-4-24(22)36)12-21(13-18)32-20-6-5-19(29-14-20)15-31-34-26-30-16-23(28)25(33-26)35-7-9-37-10-8-35/h1-6,11-14,16,32,36H,7-10,15H2/b34-31+.

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

2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 519.97 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 90887039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).