2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone

C23H28N6OS — CID 91199354

About 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 91199354) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 91199354
• Molecular Formula: C23H28N6OS
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.20
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone
• SMILES: C=S(C)c1ncc(-c2ccccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)cn1
• InChI: InChI=1S/C23H28N6OS/c1-17-13-18(2)29(26-17)16-22(30)28-11-9-27(10-12-28)21-8-6-5-7-20(21)19-14-24-23(25-15-19)31(3)4/h5-8,13-15H,3,9-12,16H2,1-2,4H3
• InChIKey: KYFCFJUYCIZCBX-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone (CID 91199354) is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone is C=S(C)c1ncc(-c2ccccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)cn1.

What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone?

The InChIKey is KYFCFJUYCIZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-17-13-18(2)29(26-17)16-22(30)28-11-9-27(10-12-28)21-8-6-5-7-20(21)19-14-24-23(25-15-19)31(3)4/h5-8,13-15H,3,9-12,16H2,1-2,4H3.

What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone?

2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 436.59 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-[2-[methyl(methylidene)-λ4-sulfanyl]pyrimidin-5-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91199354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).