2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone

C32H34FN3O4S — CID 163476933

About 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone

2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone (PubChem CID 163476933) has the molecular formula C32H34FN3O4S and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone
• PubChem CID: 163476933
• Molecular Formula: C32H34FN3O4S
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone
• SMILES: C/C=S(/C)c1ccc(Oc2ncnc(OC3CCN(CC(=O)c4c(-c5ccccc5)coc4C)CC3)c2C)c(F)c1
• InChI: InChI=1S/C32H34FN3O4S/c1-5-41(4)25-11-12-29(27(33)17-25)40-32-21(2)31(34-20-35-32)39-24-13-15-36(16-14-24)18-28(37)30-22(3)38-19-26(30)23-9-7-6-8-10-23/h5-12,17,19-20,24H,13-16,18H2,1-4H3
• InChIKey: CBGAHCIEZUXJBZ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone?

The IUPAC name of 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone (CID 163476933) is 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone.

What is the SMILES notation for 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone?

The canonical SMILES for 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone is C/C=S(/C)c1ccc(Oc2ncnc(OC3CCN(CC(=O)c4c(-c5ccccc5)coc4C)CC3)c2C)c(F)c1.

What is the InChIKey of 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone?

The InChIKey is CBGAHCIEZUXJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O4S/c1-5-41(4)25-11-12-29(27(33)17-25)40-32-21(2)31(34-20-35-32)39-24-13-15-36(16-14-24)18-28(37)30-22(3)38-19-26(30)23-9-7-6-8-10-23/h5-12,17,19-20,24H,13-16,18H2,1-4H3.

What are the key properties of 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone?

2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone has a molecular weight of 575.71 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone is sourced from PubChem (CID 163476933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).