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A2A receptor antagonist 1

CAT: 0931-T37792-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T37792-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
443103-97-7
Target
Adenosine Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Purity
0.9993
Bioactivity
A2A receptor antagonist 1 (CPI-444 analog) is an inhibitor of the adenosine A2A receptor and A1 receptor with Ki values of 4 nM and 264 nM, respectively.
Smiles
Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1
Molecular Formula
C16H12FN5O
Molecular Weight
309.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A2A receptor antagonist 1
CAS Number443103-97-7
PubChem CID9879687
IUPAC Name1-[(2-fluorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
Molecular FormulaC16H12FN5O
Molecular Weight309.30
XLogP2.3
Topological Polar Surface Area82.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity414
SMILES
C1=CC=C(C(=C1)CN2C3=NC(=NC(=C3C=N2)C4=CC=CO4)N)F
InChI
InChI=1S/C16H12FN5O/c17-12-5-2-1-4-10(12)9-22-15-11(8-19-22)14(20-16(18)21-15)13-6-3-7-23-13/h1-8H,9H2,(H2,18,20,21)
InChIKey
JEEJMSUHUZNTCD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A2A receptor antagonist 1
CAS: 443103-97-7
CID: 9879687
Formula: C16H12FN5O
MW: 309.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight309.30
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass309.10258819
Monoisotopic Mass309.10258819
Topological Polar Surface Area82.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity414
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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