5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

C23H25FN4O3S — CID 46142852

IUPAC5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCC(C)c1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C23H25FN4O3S/c1-15(2)18-13-21(26-23(25-18)32-14-16-7-8-20(31-16)22(29)30)28-11-9-27(10-12-28)19-6-4-3-5-17(19)24/h3-8,13,15H,9-12,14H2,1-2H3,(H,29,30)
InChIKeyOTELXPSPOAPHMK-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.65
Rot. Bonds7

About 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid

5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 46142852) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID46142852
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid
SMILESCC(C)c1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)O)o2)n1
InChIInChI=1S/C23H25FN4O3S/c1-15(2)18-13-21(26-23(25-18)32-14-16-7-8-20(31-16)22(29)30)28-11-9-27(10-12-28)19-6-4-3-5-17(19)24/h3-8,13,15H,9-12,14H2,1-2H3,(H,29,30)
InChIKeyOTELXPSPOAPHMK-UHFFFAOYSA-N
XLogP4.65
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid 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 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid (CID 46142852) is 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is CC(C)c1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is OTELXPSPOAPHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-15(2)18-13-21(26-23(25-18)32-14-16-7-8-20(31-16)22(29)30)28-11-9-27(10-12-28)19-6-4-3-5-17(19)24/h3-8,13,15H,9-12,14H2,1-2H3,(H,29,30).
What are the key properties of 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid?
5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 46142852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).