ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol

C22H26FN5O3S — CID 20594104

IUPACethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol
SMILESCCOC(O)N1CCC(c2cn(-c3ccnc(S(C)=O)n3)c(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H26FN5O3S/c1-3-31-22(29)27-12-9-15(10-13-27)18-14-28(19-8-11-24-21(26-19)32(2)30)20(25-18)16-4-6-17(23)7-5-16/h4-8,11,14-15,22,29H,3,9-10,12-13H2,1-2H3
InChIKeyQXVMRZXXNQSAEA-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.70
Rot. Bonds7

About ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol

ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol (PubChem CID 20594104) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol.

Molecular Properties

Compound Nameethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol
PubChem CID20594104
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Nameethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol
SMILESCCOC(O)N1CCC(c2cn(-c3ccnc(S(C)=O)n3)c(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C22H26FN5O3S/c1-3-31-22(29)27-12-9-15(10-13-27)18-14-28(19-8-11-24-21(26-19)32(2)30)20(25-18)16-4-6-17(23)7-5-16/h4-8,11,14-15,22,29H,3,9-10,12-13H2,1-2H3
InChIKeyQXVMRZXXNQSAEA-UHFFFAOYSA-N
XLogP2.70
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol?
The IUPAC name of ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol (CID 20594104) is ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol.
What is the SMILES notation for ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol?
The canonical SMILES for ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol is CCOC(O)N1CCC(c2cn(-c3ccnc(S(C)=O)n3)c(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol?
The InChIKey is QXVMRZXXNQSAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-3-31-22(29)27-12-9-15(10-13-27)18-14-28(19-8-11-24-21(26-19)32(2)30)20(25-18)16-4-6-17(23)7-5-16/h4-8,11,14-15,22,29H,3,9-10,12-13H2,1-2H3.
What are the key properties of ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol?
ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol has a molecular weight of 459.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[4-[2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazol-4-yl]piperidin-1-yl]methanol is sourced from PubChem (CID 20594104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).