5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile

C28H29Cl2N7O2 — CID 170708567

About 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile (PubChem CID 170708567) has the molecular formula C28H29Cl2N7O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 170708567
• Molecular Formula: C28H29Cl2N7O2
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.18
• IUPAC Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile
• SMILES: [H]/N=C(/c1cnc(N2CC(C)(N3CCOCC3)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C28H29Cl2N7O2/c1-17(25-22(29)13-34-14-23(25)30)39-20-3-4-24(32)21(10-20)26(33)19-9-18(11-31)27(35-12-19)36-15-28(2,16-36)37-5-7-38-8-6-37/h3-4,9-10,12-14,17,33H,5-8,15-16,32H2,1-2H3/b33-26-/t17-/m1/s1
• InChIKey: VDILNOPXWHGMHT-HQQOBVENSA-N
• XLogP: 4.70
• TPSA: 124.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile (CID 170708567) is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile is [H]/N=C(/c1cnc(N2CC(C)(N3CCOCC3)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile?

The InChIKey is VDILNOPXWHGMHT-HQQOBVENSA-N. The full InChI is InChI=1S/C28H29Cl2N7O2/c1-17(25-22(29)13-34-14-23(25)30)39-20-3-4-24(32)21(10-20)26(33)19-9-18(11-31)27(35-12-19)36-15-28(2,16-36)37-5-7-38-8-6-37/h3-4,9-10,12-14,17,33H,5-8,15-16,32H2,1-2H3/b33-26-/t17-/m1/s1.

What are the key properties of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile?

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 566.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 170708567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).