2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

C22H25FN4O2S — CID 141172107

IUPAC2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCC(CCCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
InChIInChI=1S/C22H25FN4O2S/c1-27-10-7-14(8-11-27)4-3-9-24-22-25-13-17(23)20(26-22)19-12-16-15(21(28)29)5-2-6-18(16)30-19/h2,5-6,12-14H,3-4,7-11H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyLXDVERCFLUTLJJ-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.73
Rot. Bonds7

About 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 141172107) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
PubChem CID141172107
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCC(CCCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
InChIInChI=1S/C22H25FN4O2S/c1-27-10-7-14(8-11-27)4-3-9-24-22-25-13-17(23)20(26-22)19-12-16-15(21(28)29)5-2-6-18(16)30-19/h2,5-6,12-14H,3-4,7-11H2,1H3,(H,28,29)(H,24,25,26)
InChIKeyLXDVERCFLUTLJJ-UHFFFAOYSA-N
XLogP4.73
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-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 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 141172107) is 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is CN1CCC(CCCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.
What is the InChIKey of 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is LXDVERCFLUTLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-27-10-7-14(8-11-27)4-3-9-24-22-25-13-17(23)20(26-22)19-12-16-15(21(28)29)5-2-6-18(16)30-19/h2,5-6,12-14H,3-4,7-11H2,1H3,(H,28,29)(H,24,25,26).
What are the key properties of 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 141172107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).