4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol

C23H31FN6O — CID 137227495

About 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol

4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol (PubChem CID 137227495) has the molecular formula C23H31FN6O and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
• PubChem CID: 137227495
• Molecular Formula: C23H31FN6O
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.25
• IUPAC Name: 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
• SMILES: [H]/N=C/C=C(\N)c1cc(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(O)cc1F
• InChI: InChI=1S/C23H31FN6O/c1-22(2)12-14(13-23(3,4)29-22)30(5)21-7-6-19(27-28-21)16-10-15(18(26)8-9-25)17(24)11-20(16)31/h6-11,14,25,29,31H,12-13,26H2,1-5H3/b18-8-,25-9+
• InChIKey: JAERDWOVHXTPLA-DDWHJAFKSA-N
• XLogP: 3.68
• TPSA: 111.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?

The IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol (CID 137227495) is 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol.

What is the SMILES notation for 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?

The canonical SMILES for 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol is [H]/N=C/C=C(\N)c1cc(-c2ccc(N(C)C3CC(C)(C)NC(C)(C)C3)nn2)c(O)cc1F.

What is the InChIKey of 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?

The InChIKey is JAERDWOVHXTPLA-DDWHJAFKSA-N. The full InChI is InChI=1S/C23H31FN6O/c1-22(2)12-14(13-23(3,4)29-22)30(5)21-7-6-19(27-28-21)16-10-15(18(26)8-9-25)17(24)11-20(16)31/h6-11,14,25,29,31H,12-13,26H2,1-5H3/b18-8-,25-9+.

What are the key properties of 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?

4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol has a molecular weight of 426.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-1-amino-3-iminoprop-1-enyl]-5-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol is sourced from PubChem (CID 137227495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).