N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide

C26H30FN5O3S — CID 1030233

About N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 1030233) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
• PubChem CID: 1030233
• Molecular Formula: C26H30FN5O3S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
• SMILES: CCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1Cc1cccc(F)c1
• InChI: InChI=1S/C26H30FN5O3S/c1-4-25-24(17-20-6-5-7-21(27)16-20)26(29-18(2)28-25)31-12-14-32(15-13-31)36(34,35)23-10-8-22(9-11-23)30-19(3)33/h5-11,16H,4,12-15,17H2,1-3H3,(H,30,33)
• InChIKey: STABKFIJTCRNEN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?

The IUPAC name of N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide (CID 1030233) is N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?

The canonical SMILES for N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide is CCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1Cc1cccc(F)c1.

What is the InChIKey of N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?

The InChIKey is STABKFIJTCRNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-4-25-24(17-20-6-5-7-21(27)16-20)26(29-18(2)28-25)31-12-14-32(15-13-31)36(34,35)23-10-8-22(9-11-23)30-19(3)33/h5-11,16H,4,12-15,17H2,1-3H3,(H,30,33).

What are the key properties of N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide?

N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 511.62 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 1030233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).