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

C21H24FN5O2S — CID 141172077

IUPAC2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCN(CCCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
InChIInChI=1S/C21H24FN5O2S/c1-26-8-10-27(11-9-26)7-3-6-23-21-24-13-16(22)19(25-21)18-12-15-14(20(28)29)4-2-5-17(15)30-18/h2,4-5,12-13H,3,6-11H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyASSXRRKHYJUHSK-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.24
Rot. Bonds7

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

2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 141172077) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
PubChem CID141172077
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCN(CCCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
InChIInChI=1S/C21H24FN5O2S/c1-26-8-10-27(11-9-26)7-3-6-23-21-24-13-16(22)19(25-21)18-12-15-14(20(28)29)4-2-5-17(15)30-18/h2,4-5,12-13H,3,6-11H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyASSXRRKHYJUHSK-UHFFFAOYSA-N
XLogP3.24
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 141172077) is 2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is CN1CCN(CCCNc2ncc(F)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.
What is the InChIKey of 2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is ASSXRRKHYJUHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-26-8-10-27(11-9-26)7-3-6-23-21-24-13-16(22)19(25-21)18-12-15-14(20(28)29)4-2-5-17(15)30-18/h2,4-5,12-13H,3,6-11H2,1H3,(H,28,29)(H,23,24,25).
What are the key properties of 2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 141172077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).