2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

C21H25N5O2S — CID 91347322

IUPAC2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCCCN(c1ncc(C)c(-c2cc3c(C(=O)O)cccc3s2)n1)N1CCNCC1
InChIInChI=1S/C21H25N5O2S/c1-3-9-26(25-10-7-22-8-11-25)21-23-13-14(2)19(24-21)18-12-16-15(20(27)28)5-4-6-17(16)29-18/h4-6,12-13,22H,3,7-11H2,1-2H3,(H,27,28)
InChIKeyXCHSBCUMMOZDOB-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.40
Rot. Bonds6

About 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 91347322) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
PubChem CID91347322
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCCCN(c1ncc(C)c(-c2cc3c(C(=O)O)cccc3s2)n1)N1CCNCC1
InChIInChI=1S/C21H25N5O2S/c1-3-9-26(25-10-7-22-8-11-25)21-23-13-14(2)19(24-21)18-12-16-15(20(27)28)5-4-6-17(16)29-18/h4-6,12-13,22H,3,7-11H2,1-2H3,(H,27,28)
InChIKeyXCHSBCUMMOZDOB-UHFFFAOYSA-N
XLogP3.40
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]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-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 91347322) is 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is CCCN(c1ncc(C)c(-c2cc3c(C(=O)O)cccc3s2)n1)N1CCNCC1.
What is the InChIKey of 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is XCHSBCUMMOZDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-3-9-26(25-10-7-22-8-11-25)21-23-13-14(2)19(24-21)18-12-16-15(20(27)28)5-4-6-17(16)29-18/h4-6,12-13,22H,3,7-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 411.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 91347322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).