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BPTU

CAT: 0013-GTR19160208-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19160208-01Size:200 mg
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Description
Allosteric antagonist of P2Y1 (EC50 = 0.06-0.3 μM) . Non-nucleotide ligand. Binds receptor outside of the helical bundle. Blocks inhibition of spontaneous contraction of rat and mouse colon induced by electrical field stimulation, nicotine and P2Y agonists. Antithrombotic; reduces platelet aggregation.
CAS Number
870544-59-5
Product Name Alternative
BPTU | BMS-646786 | BMS 646786
Purity
>98% (HPLC)
Solubility
DMSO : ≥ 33.3 mg/mL. 74.76 mM; H2O : < 0.1 mg/mL
Smiles
CC (C) (C) C1=CC=CC=C1OC2=C (C=CC=N2) NC (=O) NC3=CC=C (C=C3) OC (F) (F) F
Molecular Formula
C23H22F3N3O3
Molecular Weight
445.42
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
1-[2- (2-tert-Butylphenoxy) pyridin-3-yl]-3-[4- (trifluoromethoxy) phenyl]urea

Chemical Information

1-(2-(2-Tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea

structure in first source

CAS Number870544-59-5
PubChem CID11510579
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
Molecular FormulaC23H22F3N3O3
Molecular Weight445.4
XLogP6.1
Topological Polar Surface Area72.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity604
SMILES
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
InChIKey
AHFLGPTXSIRAQK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-(2-Tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CAS: 870544-59-5
CID: 11510579
Formula: C23H22F3N3O3
MW: 445.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.4
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass445.16132606
Monoisotopic Mass445.16132606
Topological Polar Surface Area72.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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