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

C20H22FN5O2S — CID 68904548

IUPAC2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3F)cc12
InChIInChI=1S/C20H22FN5O2S/c21-15-12-24-20(23-5-2-8-26-9-6-22-7-10-26)25-18(15)17-11-14-13(19(27)28)3-1-4-16(14)29-17/h1,3-4,11-12,22H,2,5-10H2,(H,27,28)(H,23,24,25)
InChIKeyDTXQCMFFOXUEOF-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.90
Rot. Bonds7

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

2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 68904548) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
PubChem CID68904548
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESO=C(O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3F)cc12
InChIInChI=1S/C20H22FN5O2S/c21-15-12-24-20(23-5-2-8-26-9-6-22-7-10-26)25-18(15)17-11-14-13(19(27)28)3-1-4-16(14)29-17/h1,3-4,11-12,22H,2,5-10H2,(H,27,28)(H,23,24,25)
InChIKeyDTXQCMFFOXUEOF-UHFFFAOYSA-N
XLogP2.90
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
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-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 68904548) is 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is O=C(O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3F)cc12.
What is the InChIKey of 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is DTXQCMFFOXUEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c21-15-12-24-20(23-5-2-8-26-9-6-22-7-10-26)25-18(15)17-11-14-13(19(27)28)3-1-4-16(14)29-17/h1,3-4,11-12,22H,2,5-10H2,(H,27,28)(H,23,24,25).
What are the key properties of 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 68904548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).