2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid

C22H26N4O2S — CID 141172076

IUPAC2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCC(CCCNc2nccc(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
InChIInChI=1S/C22H26N4O2S/c1-26-12-8-15(9-13-26)4-3-10-23-22-24-11-7-18(25-22)20-14-17-16(21(27)28)5-2-6-19(17)29-20/h2,5-7,11,14-15H,3-4,8-10,12-13H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyRPMQWFLDYFYOLL-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.59
Rot. Bonds7

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

2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (PubChem CID 141172076) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
PubChem CID141172076
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCC(CCCNc2nccc(-c3cc4c(C(=O)O)cccc4s3)n2)CC1
InChIInChI=1S/C22H26N4O2S/c1-26-12-8-15(9-13-26)4-3-10-23-22-24-11-7-18(25-22)20-14-17-16(21(27)28)5-2-6-19(17)29-20/h2,5-7,11,14-15H,3-4,8-10,12-13H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyRPMQWFLDYFYOLL-UHFFFAOYSA-N
XLogP4.59
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68856046
N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68855999
2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride
CID 68902549
2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857823
ethyl 4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylate;4-methyl-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidine-5-carboxylic acid
CID 157231341
2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68857364
2-[5-bromo-2-(2-piperidin-4-ylethylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;1-methyl-1-nitrosourea
CID 159093740
3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 107112453
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 114516944
2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68908024
N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68904076
N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68858802

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid (CID 141172076) is 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is CN1CCC(CCCNc2nccc(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.
What is the InChIKey of 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is RPMQWFLDYFYOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-26-12-8-15(9-13-26)4-3-10-23-22-24-11-7-18(25-22)20-14-17-16(21(27)28)5-2-6-19(17)29-20/h2,5-7,11,14-15H,3-4,8-10,12-13H2,1H3,(H,27,28)(H,23,24,25).
What are the key properties of 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid?
2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 141172076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).