3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol

C29H24FN7O — CID 90885534

About 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol

3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (PubChem CID 90885534) has the molecular formula C29H24FN7O and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

• Compound Name: 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
• PubChem CID: 90885534
• Molecular Formula: C29H24FN7O
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
• SMILES: CCc1cnccc1-c1nc(/N=N/Cc2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F
• InChI: InChI=1S/C29H24FN7O/c1-2-19-15-31-13-12-26(19)28-27(30)18-33-29(36-28)37-34-17-23-10-11-24(16-32-23)35-22-8-6-20(7-9-22)21-4-3-5-25(38)14-21/h3-16,18,35,38H,2,17H2,1H3/b37-34+
• InChIKey: IYWZZTVKNODEAD-NFSLGCCLSA-N
• XLogP: 7.04
• TPSA: 108.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol?

The IUPAC name of 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol (CID 90885534) is 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol.

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

The canonical SMILES for 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is CCc1cnccc1-c1nc(/N=N/Cc2ccc(Nc3ccc(-c4cccc(O)c4)cc3)cn2)ncc1F.

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

The InChIKey is IYWZZTVKNODEAD-NFSLGCCLSA-N. The full InChI is InChI=1S/C29H24FN7O/c1-2-19-15-31-13-12-26(19)28-27(30)18-33-29(36-28)37-34-17-23-10-11-24(16-32-23)35-22-8-6-20(7-9-22)21-4-3-5-25(38)14-21/h3-16,18,35,38H,2,17H2,1H3/b37-34+.

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

3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 505.56 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[6-[[[4-(3-ethyl-4-pyridinyl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 90885534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).