5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile

C21H18ClN7 — CID 108779233

About 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile

5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile (PubChem CID 108779233) has the molecular formula C21H18ClN7 and a molecular weight of 403.88 g/mol. Its IUPAC name is 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
• PubChem CID: 108779233
• Molecular Formula: C21H18ClN7
• Molecular Weight: 403.88 g/mol
• Exact Mass: 403.13
• IUPAC Name: 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile
• SMILES: CCc1nc(Cl)cc(Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)n1
• InChI: InChI=1S/C21H18ClN7/c1-4-17-25-16(22)9-18(26-17)27-21-14(10-23)11-24-29(21)19-8-13(3)15-7-5-6-12(2)20(15)28-19/h5-9,11H,4H2,1-3H3,(H,25,26,27)
• InChIKey: JDVCRHBSRJHZJU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.88
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The IUPAC name of 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile (CID 108779233) is 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile is CCc1nc(Cl)cc(Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)n1.

What is the InChIKey of 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The InChIKey is JDVCRHBSRJHZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7/c1-4-17-25-16(22)9-18(26-17)27-21-14(10-23)11-24-29(21)19-8-13(3)15-7-5-6-12(2)20(15)28-19/h5-9,11H,4H2,1-3H3,(H,25,26,27).

What are the key properties of 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile?

5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile has a molecular weight of 403.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-1-(4,8-dimethylquinolin-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 108779233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).