5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile

C23H27N7O — CID 164565784

About 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile

5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile (PubChem CID 164565784) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 164565784
• Molecular Formula: C23H27N7O
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.23
• IUPAC Name: 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CCC2)c(C#N)c1)c1cc(OCC(/C(C)=C\N)=C(\C)N)ccc1N
• InChI: InChI=1S/C23H27N7O/c1-14(10-24)20(15(2)26)13-31-18-4-5-21(27)19(9-18)22(28)17-8-16(11-25)23(29-12-17)30-6-3-7-30/h4-5,8-10,12,28H,3,6-7,13,24,26-27H2,1-2H3/b14-10-,20-15-,28-22+
• InChIKey: OEFWTQCJQWNMQI-PBXOGABBSA-N
• XLogP: 2.64
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile (CID 164565784) is 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CCC2)c(C#N)c1)c1cc(OCC(/C(C)=C\N)=C(\C)N)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?

The InChIKey is OEFWTQCJQWNMQI-PBXOGABBSA-N. The full InChI is InChI=1S/C23H27N7O/c1-14(10-24)20(15(2)26)13-31-18-4-5-21(27)19(9-18)22(28)17-8-16(11-25)23(29-12-17)30-6-3-7-30/h4-5,8-10,12,28H,3,6-7,13,24,26-27H2,1-2H3/b14-10-,20-15-,28-22+.

What are the key properties of 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile?

5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 417.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(E)-3-amino-2-[(Z)-1-aminoprop-1-en-2-yl]but-2-enoxy]benzenecarboximidoyl]-2-(azetidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 164565784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).