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Adenosine receptor antagonist 2

CAT: 0013-GTR19185982-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185982-01Size:25 mg
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Description
Adenosine receptor antagonist 2
CAS Number
2703054-47-9
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
Cc1c (cccc1-c1nc (N) c (F) c (n1) -c1cn (Cc2cccc (n2) C (C) (C) O) nn1) C#N
Molecular Formula
C23H21FN8O
Molecular Weight
444.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Adenosine receptor antagonist 2
CAS Number2703054-47-9
PubChem CID163196342
IUPAC Name3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
Molecular FormulaC23H21FN8O
Molecular Weight444.5
XLogP1.5
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity716
SMILES
CC1=C(C=CC=C1C2=NC(=C(C(=N2)N)F)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N
InChI
InChI=1S/C23H21FN8O/c1-13-14(10-25)6-4-8-16(13)22-28-20(19(24)21(26)29-22)17-12-32(31-30-17)11-15-7-5-9-18(27-15)23(2,3)33/h4-9,12,33H,11H2,1-3H3,(H2,26,28,29)
InChIKey
SCLXIATZMRENPN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adenosine receptor antagonist 2
CAS: 2703054-47-9
CID: 163196342
Formula: C23H21FN8O
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass444.18223549
Monoisotopic Mass444.18223549
Topological Polar Surface Area139 Ų
Heavy Atom Count33
Formal Charge0
Complexity716
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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