6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

C31H29ClN8O2 — CID 172521645

About 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 172521645) has the molecular formula C31H29ClN8O2 and a molecular weight of 581.08 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 172521645
• Molecular Formula: C31H29ClN8O2
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.21
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(C#N)c(N2CCN(c3nc4c([C@@H](C)Nc5ccc(Cl)nc5C(=O)O)cc(C)cc4nc3C#N)C(C)C2)c1
• InChI: InChI=1S/C31H29ClN8O2/c1-17-5-6-21(14-33)26(13-17)39-9-10-40(19(3)16-39)30-25(15-34)36-24-12-18(2)11-22(28(24)38-30)20(4)35-23-7-8-27(32)37-29(23)31(41)42/h5-8,11-13,19-20,35H,9-10,16H2,1-4H3,(H,41,42)/t19?,20-/m1/s1
• InChIKey: ACAXCTAOWOTWEA-GFOWMXPYSA-N
• XLogP: 5.62
• TPSA: 142.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 172521645) is 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1ccc(C#N)c(N2CCN(c3nc4c([C@@H](C)Nc5ccc(Cl)nc5C(=O)O)cc(C)cc4nc3C#N)C(C)C2)c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is ACAXCTAOWOTWEA-GFOWMXPYSA-N. The full InChI is InChI=1S/C31H29ClN8O2/c1-17-5-6-21(14-33)26(13-17)39-9-10-40(19(3)16-39)30-25(15-34)36-24-12-18(2)11-22(28(24)38-30)20(4)35-23-7-8-27(32)37-29(23)31(41)42/h5-8,11-13,19-20,35H,9-10,16H2,1-4H3,(H,41,42)/t19?,20-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 581.08 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-cyano-3-[4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 172521645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).