[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CED0161395)

Record Information

Version

1.0

Creation Date

2026-08-22 08:19:10 UTC

Update Date

2026-08-22 08:19:10 UTC

Accession Number

CHEM211891

Identification

Common Name

[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

Class

Small Molecule

Description

[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone belongs to the benzoyl derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the chemical formula C28H29N5OS and an average molecular weight of 483.60 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₂₉N₅OS

Average Molecular Mass

483.600 g/mol

Monoisotopic Mass

483.209 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)

InChI Key

BWZJBXAPRCVCKQ-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-03e9-4903600000-12378571cf432f4757e8	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000900000-57cec12b3fe87897a8a6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0001900000-4363856f7de8837e150d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-2129400000-cd11bf4bcabf2547c2ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000900000-1df7e51bc60f1eced3af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000900000-bc39a23fd4a36258e71c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kbe-0462900000-cde52b55cf8a88248a87	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
217.0	Log mg/kg	[120:390]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Glycogen synthase kinase 3	O77344	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	0.0778492
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit beta	O14920	Humans	Predicted (SEA)	4.43741
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit alpha	O15111	Humans	Predicted (SEA)	6.69503
Click to view 3D structure	PHD finger protein 20	Q9BVI0	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Protein kinase C zeta type	Q05513	Humans	Predicted (SEA)	26.6244
Click to view 3D structure	Scm-like with four MBT domains protein 1	Q9UHJ3	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	PHD finger protein 23	Q9BUL5	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Lethal(3)malignant brain tumor-like protein 4	Q8NA19	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Lethal(3)malignant brain tumor-like protein 3	Q96JM7	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Chromobox protein homolog 7	O95931	Humans	Predicted (SEA)	16.8154
Click to view 3D structure	MBT domain-containing protein 1	Q05BQ5	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	TP53-binding protein 1	Q12888	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Lethal(3)malignant brain tumor-like protein 1	Q9Y468	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Lysine-specific demethylase 5A	P29375	Humans	Predicted (SEA)	3.65891
Click to view 3D structure	E3 ubiquitin-protein ligase UHRF1	Q96T88	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	505.164
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	462.814
Click to view 3D structure	Platelet-derived growth factor receptor beta	P09619	Humans	Predicted (SEA)	305.169
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	350.399
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	500.804
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit epsilon	Q14164	Humans	Predicted (SEA)	186.293
Click to view 3D structure	C-C chemokine receptor type 3	P56483	Macaca mulatta	Predicted (SEA)	1.47914
Click to view 3D structure	LIM domain kinase 1	P53667	Humans	Predicted (SEA)	257.759
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	470.054
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	483.522