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HPGDS-IN-1

CAT: 0013-GTR19174752-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19174752-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HPGDS-IN-1
CAS Number
1234708-04-3
Product Name Alternative
HPGDS, hPGDS IN 1, hPGDSIN1, hPGDS-IN-1, inhibit, Inhibitor, PGE synthase, PGE Synthase, PGESynthase, Prostaglandin E synthase
Field of Research
Immunology & Inflammation, Signal Transduction
Purity
98.13% (May vary between batches)
Solubility
DMSO:5 mg/mL (12.01 mM)
Smiles
CC (C) (O) c1nc (no1) -c1cccc (CNC (=O) c2cnc (nc2) -c2ccccn2) c1
Molecular Formula
C22H20N6O3
Molecular Weight
416.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(3-(5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl)benzyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
CAS Number1234708-04-3
PubChem CID46700750
IUPAC NameN-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide
Molecular FormulaC22H20N6O3
Molecular Weight416.4
XLogP1.2
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity598
SMILES
CC(C)(C1=NC(=NO1)C2=CC=CC(=C2)CNC(=O)C3=CN=C(N=C3)C4=CC=CC=N4)O
InChI
InChI=1S/C22H20N6O3/c1-22(2,30)21-27-18(28-31-21)15-7-5-6-14(10-15)11-26-20(29)16-12-24-19(25-13-16)17-8-3-4-9-23-17/h3-10,12-13,30H,11H2,1-2H3,(H,26,29)
InChIKey
VJCLAPUACUQZOV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-(5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl)benzyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
CAS: 1234708-04-3
CID: 46700750
Formula: C22H20N6O3
MW: 416.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.4
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass416.15968852
Monoisotopic Mass416.15968852
Topological Polar Surface Area127 Ų
Heavy Atom Count31
Formal Charge0
Complexity598
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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