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

C21H23FN4O2S — CID 141172106

IUPAC2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCC(CCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
InChIInChI=1S/C21H23FN4O2S/c1-26-9-6-13(7-10-26)5-8-23-21-24-12-16(22)19(25-21)18-11-15-14(20(27)28)3-2-4-17(15)29-18/h2-4,11-13H,5-10H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyPAPPNFOLRZBKCK-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.34
Rot. Bonds6

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

2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 141172106) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
PubChem CID141172106
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCC(CCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
InChIInChI=1S/C21H23FN4O2S/c1-26-9-6-13(7-10-26)5-8-23-21-24-12-16(22)19(25-21)18-11-15-14(20(27)28)3-2-4-17(15)29-18/h2-4,11-13H,5-10H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyPAPPNFOLRZBKCK-UHFFFAOYSA-N
XLogP4.34
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 141172106) is 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is CN1CCC(CCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.
What is the InChIKey of 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is PAPPNFOLRZBKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-26-9-6-13(7-10-26)5-8-23-21-24-12-16(22)19(25-21)18-11-15-14(20(27)28)3-2-4-17(15)29-18/h2-4,11-13H,5-10H2,1H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 141172106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).