5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile

C25H26N8O — CID 164566044

About 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile (PubChem CID 164566044) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile
• PubChem CID: 164566044
• Molecular Formula: C25H26N8O
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.22
• IUPAC Name: 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC3CC(C2)N3)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N
• InChI: InChI=1S/C25H26N8O/c1-14-9-30-32-15(2)22(14)13-34-20-3-4-23(27)21(7-20)24(28)17-5-16(8-26)25(29-10-17)33-11-18-6-19(12-33)31-18/h3-5,7,9-10,18-19,28,31H,6,11-13,27H2,1-2H3/b28-24+
• InChIKey: VXGHZSSNGOSUDG-ZZIIXHQDSA-N
• XLogP: 2.49
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile (CID 164566044) is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC3CC(C2)N3)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile?

The InChIKey is VXGHZSSNGOSUDG-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H26N8O/c1-14-9-30-32-15(2)22(14)13-34-20-3-4-23(27)21(7-20)24(28)17-5-16(8-26)25(29-10-17)33-11-18-6-19(12-33)31-18/h3-5,7,9-10,18-19,28,31H,6,11-13,27H2,1-2H3/b28-24+.

What are the key properties of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile?

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile has a molecular weight of 454.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 164566044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).