5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile

C26H27Cl2N7O — CID 170709071

About 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 170709071) has the molecular formula C26H27Cl2N7O and a molecular weight of 524.46 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 170709071
• Molecular Formula: C26H27Cl2N7O
• Molecular Weight: 524.46 g/mol
• Exact Mass: 523.17
• IUPAC Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(/c1cnc(N2CC(C)(NC(C)C)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C26H27Cl2N7O/c1-15(2)34-26(3)13-35(14-26)25-16(8-29)6-17(9-33-25)24(31)19-7-18(4-5-23(19)30)36-12-20-21(27)10-32-11-22(20)28/h4-7,9-11,15,31,34H,12-14,30H2,1-3H3/b31-24-
• InChIKey: VJEJEMREPDPHAO-QLTSDVKISA-N
• XLogP: 4.81
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	4.81
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-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile (CID 170709071) is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(/c1cnc(N2CC(C)(NC(C)C)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-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is VJEJEMREPDPHAO-QLTSDVKISA-N. The full InChI is InChI=1S/C26H27Cl2N7O/c1-15(2)34-26(3)13-35(14-26)25-16(8-29)6-17(9-33-25)24(31)19-7-18(4-5-23(19)30)36-12-20-21(27)10-32-11-22(20)28/h4-7,9-11,15,31,34H,12-14,30H2,1-3H3/b31-24-.

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

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 524.46 g/mol, XLogP of 4.81, 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-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170709071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).