[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate (CED0293465)

Record Information
Version1.0
Creation Date2026-08-31 04:20:29 UTC
Update Date2026-08-31 04:20:29 UTC
Accession NumberCHEM338977
Identification
Common Name[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate
ClassSmall Molecule
Description
[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl] benzoate is a chemical compound with the formula C25H35N5O4. It has an average molecular weight of 469.60 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H35N5O4
Average Molecular MassNot Available
Monoisotopic Mass469.269 g/mol
CAS Registry Number102288-42-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)CN(CC(C)C)CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC(=O)C3=CC=CC=C3
InChI IdentifierInChI=1S/C25H35N5O4/c1-17(2)12-29(13-18(3)4)14-20(34-24(32)19-10-8-7-9-11-19)15-30-16-26-22-21(30)23(31)28(6)25(33)27(22)5/h7-11,16-18,20H,12-15H2,1-6H3
InChI KeySQBWCQROZHGTAU-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3952.0Log mg/kg[2200:7000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)71.8548
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)82.9094
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)76.0587
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)206.534
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)27.87
CCR4-NOT transcription complex subunit 7 structureClick to view 3D structureCCR4-NOT transcription complex subunit 7Q9UIV1HumansPredicted (SEA)0.778492
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)273.251
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)322.919
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)208.792
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)248.728
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)143.943
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)152.351
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)180.143
5'-3' exonuclease PLD3 structureClick to view 3D structure5'-3' exonuclease PLD3Q8IV08HumansPredicted (SEA)5.52729
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)268.502
Click to view 3D structureAdenosine receptor A2bP29276Rattus norvegicusPredicted (SEA)23.1991
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)663.431
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)550.394
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)663.665
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)1006.43
Click to view 3D structureN-arachidonyl glycine receptorQ14330HumansPredicted (SEA)42.8171
G-protein coupled receptor 55 structureClick to view 3D structureG-protein coupled receptor 55Q9Y2T6HumansPredicted (SEA)247.716
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)2304.1
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)2193.87
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)3878.21
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available