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

C27H27Cl2N7O — CID 170708728

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

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 170708728) has the molecular formula C27H27Cl2N7O and a molecular weight of 536.47 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 170708728
• Molecular Formula: C27H27Cl2N7O
• Molecular Weight: 536.47 g/mol
• Exact Mass: 535.17
• IUPAC Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(/c1cnc(N2CC(C)(NC3CCC3)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C27H27Cl2N7O/c1-27(35-18-3-2-4-18)14-36(15-27)26-16(9-30)7-17(10-34-26)25(32)20-8-19(5-6-24(20)31)37-13-21-22(28)11-33-12-23(21)29/h5-8,10-12,18,32,35H,2-4,13-15,31H2,1H3/b32-25-
• InChIKey: MLXXZBFMOIQFJE-MKCFTUBBSA-N
• XLogP: 4.95
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile (CID 170708728) is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(/c1cnc(N2CC(C)(NC3CCC3)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.

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

The InChIKey is MLXXZBFMOIQFJE-MKCFTUBBSA-N. The full InChI is InChI=1S/C27H27Cl2N7O/c1-27(35-18-3-2-4-18)14-36(15-27)26-16(9-30)7-17(10-34-26)25(32)20-8-19(5-6-24(20)31)37-13-21-22(28)11-33-12-23(21)29/h5-8,10-12,18,32,35H,2-4,13-15,31H2,1H3/b32-25-.

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

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 536.47 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-(cyclobutylamino)-3-methylazetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170708728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).