2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

C21H19ClN8O — CID 135385889

About 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135385889) has the molecular formula C21H19ClN8O and a molecular weight of 434.89 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 135385889
• Molecular Formula: C21H19ClN8O
• Molecular Weight: 434.89 g/mol
• Exact Mass: 434.14
• IUPAC Name: 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
• SMILES: CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncn(C)n1
• InChI: InChI=1S/C21H19ClN8O/c1-12(21-25-11-29(2)28-21)26-17-9-19(31)30(3)18-5-4-13(8-14(17)18)27-16-6-7-24-20(22)15(16)10-23/h4-9,11-12,26H,1-3H3,(H,24,27)
• InChIKey: YVURUTRVJUHFJI-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.89
LogP ≤ 5	3.50
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 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135385889) is 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncn(C)n1.

What is the InChIKey of 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?

The InChIKey is YVURUTRVJUHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O/c1-12(21-25-11-29(2)28-21)26-17-9-19(31)30(3)18-5-4-13(8-14(17)18)27-16-6-7-24-20(22)15(16)10-23/h4-9,11-12,26H,1-3H3,(H,24,27).

What are the key properties of 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?

2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 434.89 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[1-methyl-4-[1-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135385889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).