5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C25H27N7O2 — CID 164566085

About 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 164566085) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 164566085
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CCCC2CO)c(C#N)c1)c1cc(OCc2c(C)cnnc2C)ccc1N
• InChI: InChI=1S/C25H27N7O2/c1-15-11-30-31-16(2)22(15)14-34-20-5-6-23(27)21(9-20)24(28)18-8-17(10-26)25(29-12-18)32-7-3-4-19(32)13-33/h5-6,8-9,11-12,19,28,33H,3-4,7,13-14,27H2,1-2H3/b28-24+
• InChIKey: KLIIBPDDAAZUGI-ZZIIXHQDSA-N
• XLogP: 2.90
• TPSA: 145.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	2.90
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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 164566085) is 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CCCC2CO)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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is KLIIBPDDAAZUGI-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-15-11-30-31-16(2)22(15)14-34-20-5-6-23(27)21(9-20)24(28)18-8-17(10-26)25(29-12-18)32-7-3-4-19(32)13-33/h5-6,8-9,11-12,19,28,33H,3-4,7,13-14,27H2,1-2H3/b28-24+.

What are the key properties of 5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?

5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 457.54 g/mol, XLogP of 2.90, 7 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-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 164566085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).