[2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone

C22H24F2N6O3S — CID 122345142

About [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone

[2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122345142) has the molecular formula C22H24F2N6O3S and a molecular weight of 490.54 g/mol. Its IUPAC name is [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 122345142
• Molecular Formula: C22H24F2N6O3S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.16
• IUPAC Name: [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
• SMILES: Cc1nc(N2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)cc(-n2cnc(C)c2C)n1
• InChI: InChI=1S/C22H24F2N6O3S/c1-14-15(2)30(13-25-14)20-12-19(26-16(3)27-20)28-8-10-29(11-9-28)21(31)17-6-4-5-7-18(17)34(32,33)22(23)24/h4-7,12-13,22H,8-11H2,1-3H3
• InChIKey: PZEFDNCBEBTUES-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 101.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?

The IUPAC name of [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 122345142) is [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?

The canonical SMILES for [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)cc(-n2cnc(C)c2C)n1.

What is the InChIKey of [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is PZEFDNCBEBTUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O3S/c1-14-15(2)30(13-25-14)20-12-19(26-16(3)27-20)28-8-10-29(11-9-28)21(31)17-6-4-5-7-18(17)34(32,33)22(23)24/h4-7,12-13,22H,8-11H2,1-3H3.

What are the key properties of [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?

[2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 490.54 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(difluoromethylsulfonyl)phenyl]-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122345142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).