3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile

C26H22ClN3O2 — CID 169269488

About 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile

3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile (PubChem CID 169269488) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
• PubChem CID: 169269488
• Molecular Formula: C26H22ClN3O2
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.14
• IUPAC Name: 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C)c2oc(-c3cccc(C#N)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C26H22ClN3O2/c1-14-10-20(16(3)29-22-8-9-23(27)30-17(22)4)26-21(11-14)24(31)15(2)25(32-26)19-7-5-6-18(12-19)13-28/h5-12,16,29H,1-4H3
• InChIKey: UNCFXMUNHCWFEC-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile?

The IUPAC name of 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile (CID 169269488) is 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile.

What is the SMILES notation for 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile?

The canonical SMILES for 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile is Cc1cc(C(C)Nc2ccc(Cl)nc2C)c2oc(-c3cccc(C#N)c3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile?

The InChIKey is UNCFXMUNHCWFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-14-10-20(16(3)29-22-8-9-23(27)30-17(22)4)26-21(11-14)24(31)15(2)25(32-26)19-7-5-6-18(12-19)13-28/h5-12,16,29H,1-4H3.

What are the key properties of 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile?

3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile has a molecular weight of 443.93 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]benzonitrile is sourced from PubChem (CID 169269488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).