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

C25H19N7 — CID 108779201

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

1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile (PubChem CID 108779201) has the molecular formula C25H19N7 and a molecular weight of 417.48 g/mol. Its IUPAC name is 1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile
• PubChem CID: 108779201
• Molecular Formula: C25H19N7
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.17
• IUPAC Name: 1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile
• SMILES: Cc1cc(-n2ncc(C#N)c2Nc2cc(-c3ccccc3)ncn2)nc2c(C)cccc12
• InChI: InChI=1S/C25H19N7/c1-16-7-6-10-20-17(2)11-23(31-24(16)20)32-25(19(13-26)14-29-32)30-22-12-21(27-15-28-22)18-8-4-3-5-9-18/h3-12,14-15H,1-2H3,(H,27,28,30)
• InChIKey: VCAALJDAAHLRSG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile (CID 108779201) is 1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile.

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

The canonical SMILES for 1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile is Cc1cc(-n2ncc(C#N)c2Nc2cc(-c3ccccc3)ncn2)nc2c(C)cccc12.

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

The InChIKey is VCAALJDAAHLRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7/c1-16-7-6-10-20-17(2)11-23(31-24(16)20)32-25(19(13-26)14-29-32)30-22-12-21(27-15-28-22)18-8-4-3-5-9-18/h3-12,14-15H,1-2H3,(H,27,28,30).

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

1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile has a molecular weight of 417.48 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile is sourced from PubChem (CID 108779201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).