5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile

C25H21ClN4O2 — CID 169269487

About 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile

5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile (PubChem CID 169269487) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile
• PubChem CID: 169269487
• Molecular Formula: C25H21ClN4O2
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.14
• IUPAC Name: 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C)c2oc(-c3cncc(C#N)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H21ClN4O2/c1-13-7-19(15(3)29-21-5-6-22(26)30-16(21)4)25-20(8-13)23(31)14(2)24(32-25)18-9-17(10-27)11-28-12-18/h5-9,11-12,15,29H,1-4H3/t15-/m1/s1
• InChIKey: HGLVYULDKWRFSV-OAHLLOKOSA-N
• XLogP: 5.87
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile (CID 169269487) is 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C)c2oc(-c3cncc(C#N)c3)c(C)c(=O)c2c1.

What is the InChIKey of 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile?

The InChIKey is HGLVYULDKWRFSV-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-13-7-19(15(3)29-21-5-6-22(26)30-16(21)4)25-20(8-13)23(31)14(2)24(32-25)18-9-17(10-27)11-28-12-18/h5-9,11-12,15,29H,1-4H3/t15-/m1/s1.

What are the key properties of 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile?

5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile has a molecular weight of 444.92 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169269487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).