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ABT 702 dihydrochloride

CAT: 0607-B5298-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B5298-10Size:10 mg
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Description
Adenosine kinase inhibitor
CAS Number
1188890-28-9
Product Name Alternative
5-(3-bromophenyl)-7-(6-morpholinopyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine dihydrochloride
Field of Research
GPCR G protein Adenosine Kinase
Purity
0.9962
Form
Orange solid
Solubility
insoluble in H2O; ≥107.2 mg/mL in DMSO; ≥9.84 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
BrC1=CC=CC(C2=CC(C3=CN=C(N4CCOCC4)C=C3)=NC5=NC=NC(N)=C25)=C1.Cl.Cl
Molecular Formula
C22H19N6OBr·2HCl
Molecular Weight
536.26
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Adenosine Kinase Inhibitor
CAS Number1188890-28-9
PubChem CID16760265
IUPAC Name5-(3-bromophenyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-amine;dihydrochloride
Molecular FormulaC22H21BrCl2N6O
Molecular Weight536.2
Topological Polar Surface Area90.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity564
SMILES
C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N.Cl.Cl
InChI
InChI=1S/C22H19BrN6O.2ClH/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29;;/h1-5,10-13H,6-9H2,(H2,24,26,27,28);2*1H
InChIKey
OOXNYFKPOPJIOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adenosine Kinase Inhibitor
CAS: 1188890-28-9
CID: 16760265
Formula: C22H21BrCl2N6O
MW: 536.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass534.03373
Monoisotopic Mass534.03373
Topological Polar Surface Area90.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity564
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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