6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid

C23H23ClN6O3 — CID 170971649

About 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid

6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid (PubChem CID 170971649) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid
• PubChem CID: 170971649
• Molecular Formula: C23H23ClN6O3
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.15
• IUPAC Name: 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCCC3)c(C#N)c(=O)n2c1
• InChI: InChI=1S/C23H23ClN6O3/c1-13-10-15(14(2)26-17-6-7-18(24)27-19(17)23(32)33)21-28-20(29-8-4-3-5-9-29)16(11-25)22(31)30(21)12-13/h6-7,10,12,14,26H,3-5,8-9H2,1-2H3,(H,32,33)
• InChIKey: LZPKJFTWZLZFIC-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 123.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid (CID 170971649) is 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCCCC3)c(C#N)c(=O)n2c1.

What is the InChIKey of 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid?

The InChIKey is LZPKJFTWZLZFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-13-10-15(14(2)26-17-6-7-18(24)27-19(17)23(32)33)21-28-20(29-8-4-3-5-9-29)16(11-25)22(31)30(21)12-13/h6-7,10,12,14,26H,3-5,8-9H2,1-2H3,(H,32,33).

What are the key properties of 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid?

6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid has a molecular weight of 466.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170971649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).