6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C24H23ClN6O3 — CID 172521558

About 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521558) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521558
• Molecular Formula: C24H23ClN6O3
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(NC34CC(CO)(C3)C4)c(C#N)nc2c1
• InChI: InChI=1S/C24H23ClN6O3/c1-12-5-14(13(2)27-15-3-4-18(25)29-20(15)22(33)34)19-16(6-12)28-17(7-26)21(30-19)31-24-8-23(9-24,10-24)11-32/h3-6,13,27,32H,8-11H2,1-2H3,(H,30,31)(H,33,34)/t13-,23?,24?/m1/s1
• InChIKey: GPUAPNBIQJKHIS-WGVBPGGZSA-N
• XLogP: 4.06
• TPSA: 144.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
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-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521558) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(NC34CC(CO)(C3)C4)c(C#N)nc2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is GPUAPNBIQJKHIS-WGVBPGGZSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-12-5-14(13(2)27-15-3-4-18(25)29-20(15)22(33)34)19-16(6-12)28-17(7-26)21(30-19)31-24-8-23(9-24,10-24)11-32/h3-6,13,27,32H,8-11H2,1-2H3,(H,30,31)(H,33,34)/t13-,23?,24?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 478.94 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-[[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]amino]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).