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

C28H27ClFN7O2 — CID 90742913

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

2-[3-chloro-5-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 90742913) has the molecular formula C28H27ClFN7O2 and a molecular weight of 548.02 g/mol. Its IUPAC name is 2-[3-chloro-5-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 2-[3-chloro-5-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 90742913
• Molecular Formula: C28H27ClFN7O2
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[3-chloro-5-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: CCc1nc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2ccccc2O)c1
• InChI: InChI=1S/C28H27ClFN7O2/c1-2-24-25(34-21-14-18(13-19(29)15-21)22-5-3-4-6-26(22)38)8-7-20(33-24)16-32-36-28-31-17-23(30)27(35-28)37-9-11-39-12-10-37/h3-8,13-15,17,34,38H,2,9-12,16H2,1H3/b36-32+
• InChIKey: NXQJSUGUKFTQLB-WIKZRCHHSA-N
• XLogP: 6.46
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	6.46
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-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 2-[3-chloro-5-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 90742913) is 2-[3-chloro-5-[[2-ethyl-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-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?

The canonical SMILES for 2-[3-chloro-5-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is CCc1nc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(Cl)cc(-c2ccccc2O)c1.

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

The InChIKey is NXQJSUGUKFTQLB-WIKZRCHHSA-N. The full InChI is InChI=1S/C28H27ClFN7O2/c1-2-24-25(34-21-14-18(13-19(29)15-21)22-5-3-4-6-26(22)38)8-7-20(33-24)16-32-36-28-31-17-23(30)27(35-28)37-9-11-39-12-10-37/h3-8,13-15,17,34,38H,2,9-12,16H2,1H3/b36-32+.

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

2-[3-chloro-5-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 548.02 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-[[2-ethyl-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 90742913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).