(2S)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol (CED0173739)

Record Information

Version

1.0

Creation Date

2026-04-05 11:35:26 UTC

Update Date

2026-04-14 16:53:13 UTC

Accession Number

CHEM100301

Identification

Common Name

(2S)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol

Class

Small Molecule

Description

(2S)-1-{4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenoxy}-3-(dimethylamino)propan-2-ol belongs to the phenol ethers, a class of benzenoids within the organic compounds. This compound has the chemical formula C21H24BrN5O2. It has been recorded as being found in or released from electrical and electronic equipment, specifically radio transmission systems. In terms of biological activity, it has one recorded protein target, which is cyclin-dependent kinase 2 (CDK2).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄BrN₅O₂

Average Molecular Mass

Not Available

Monoisotopic Mass

457.111 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1

InChI Key

MEIJADBULOETOV-KRWDZBQOSA-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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1112900000-ece72f232079195491ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9424300000-13a35701313e4cb8f562	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01oy-9141000000-a33de6030dc2be4850f9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3016900000-016e9e1f71f4ee806887	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-1559100000-08fda86ff194b87e9d29	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-4941000000-3001441c195b1cee1c0b	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
1649.0	Log mg/kg	[930:2900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available

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	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	1239.13
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	21.4864
Click to view 3D structure	BDNF/NT-3 growth factors receptor	Q16620	Humans	Predicted (SEA)	1053.92
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	1074.79
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	27.0915
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	1409.77
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	1435.7
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	1659.2
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	1870.72
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	1775.35
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	1670.8
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	1422.46
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	1743.2
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	1417.56
Click to view 3D structure	5'-AMP-activated protein kinase catalytic subunit alpha-1	Q13131	Humans	Predicted (SEA)	1223.79
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	1680.53
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	1642.7
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	1521.02
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	213.618
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	322.218
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	2019.88
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	1626.19
Click to view 3D structure	Serine/threonine-protein kinase PAK 4	O96013	Humans	Predicted (SEA)	1464.73
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	1733.39
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	1452.9