5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile

C26H26Cl2N6O — CID 171827737

About 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile

5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile (PubChem CID 171827737) has the molecular formula C26H26Cl2N6O and a molecular weight of 509.44 g/mol. Its IUPAC name is 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 171827737
• Molecular Formula: C26H26Cl2N6O
• Molecular Weight: 509.44 g/mol
• Exact Mass: 508.15
• IUPAC Name: 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC(C)(OC)C2)c(C#N)c1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C26H26Cl2N6O/c1-15(23-20(27)11-32-12-21(23)28)6-16-4-5-22(30)19(7-16)24(31)18-8-17(9-29)25(33-10-18)34-13-26(2,14-34)35-3/h4-5,7-8,10-12,15,31H,6,13-14,30H2,1-3H3/b31-24+/t15-/m0/s1
• InChIKey: DJYLBBFAVWWVGW-MIRHURECSA-N
• XLogP: 5.22
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile (CID 171827737) is 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC(C)(OC)C2)c(C#N)c1)c1cc(C[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile?

The InChIKey is DJYLBBFAVWWVGW-MIRHURECSA-N. The full InChI is InChI=1S/C26H26Cl2N6O/c1-15(23-20(27)11-32-12-21(23)28)6-16-4-5-22(30)19(7-16)24(31)18-8-17(9-29)25(33-10-18)34-13-26(2,14-34)35-3/h4-5,7-8,10-12,15,31H,6,13-14,30H2,1-3H3/b31-24+/t15-/m0/s1.

What are the key properties of 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile?

5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 509.44 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(2S)-2-(3,5-dichloro-4-pyridinyl)propyl]benzenecarboximidoyl]-2-(3-methoxy-3-methylazetidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 171827737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).