5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile

C26H26Cl2N6O2 — CID 166462313

About 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile (PubChem CID 166462313) has the molecular formula C26H26Cl2N6O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile
• PubChem CID: 166462313
• Molecular Formula: C26H26Cl2N6O2
• Molecular Weight: 525.44 g/mol
• Exact Mass: 524.15
• IUPAC Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(OC2CCN(CC)CC2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C26H26Cl2N6O2/c1-2-34-7-5-18(6-8-34)36-26-16(11-29)9-17(12-33-26)25(31)20-10-19(3-4-24(20)30)35-15-21-22(27)13-32-14-23(21)28/h3-4,9-10,12-14,18,31H,2,5-8,15,30H2,1H3/b31-25+
• InChIKey: QZUOGDUIVYXNHN-QCKNELIISA-N
• XLogP: 5.10
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
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-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile (CID 166462313) is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile.

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

The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile is [H]/N=C(\c1cnc(OC2CCN(CC)CC2)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-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile?

The InChIKey is QZUOGDUIVYXNHN-QCKNELIISA-N. The full InChI is InChI=1S/C26H26Cl2N6O2/c1-2-34-7-5-18(6-8-34)36-26-16(11-29)9-17(12-33-26)25(31)20-10-19(3-4-24(20)30)35-15-21-22(27)13-32-14-23(21)28/h3-4,9-10,12-14,18,31H,2,5-8,15,30H2,1H3/b31-25+.

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

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile has a molecular weight of 525.44 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 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-(1-ethylpiperidin-4-yl)oxypyridine-3-carbonitrile is sourced from PubChem (CID 166462313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).