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

C21H23FN4O2S — CID 141172130

IUPAC2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3F)cc12
InChIInChI=1S/C21H23FN4O2S/c22-16-12-25-21(24-8-2-3-13-6-9-23-10-7-13)26-19(16)18-11-15-14(20(27)28)4-1-5-17(15)29-18/h1,4-5,11-13,23H,2-3,6-10H2,(H,27,28)(H,24,25,26)
InChIKeyIGUPNIBUSUYAKP-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.39
Rot. Bonds7

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

2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 141172130) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
PubChem CID141172130
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3F)cc12
InChIInChI=1S/C21H23FN4O2S/c22-16-12-25-21(24-8-2-3-13-6-9-23-10-7-13)26-19(16)18-11-15-14(20(27)28)4-1-5-17(15)29-18/h1,4-5,11-13,23H,2-3,6-10H2,(H,27,28)(H,24,25,26)
InChIKeyIGUPNIBUSUYAKP-UHFFFAOYSA-N
XLogP4.39
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 141172130) is 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3F)cc12.
What is the InChIKey of 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is IGUPNIBUSUYAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c22-16-12-25-21(24-8-2-3-13-6-9-23-10-7-13)26-19(16)18-11-15-14(20(27)28)4-1-5-17(15)29-18/h1,4-5,11-13,23H,2-3,6-10H2,(H,27,28)(H,24,25,26).
What are the key properties of 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 141172130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).