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SCH 412348

CAT: 1410-M14303-01Size: 1 EachDry Ice: NoHazardous: No
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Description
SCH 412348 is a potent and highly selective A2A receptor competitive antagonist with Ki of 0.6 nM.
CAS Number
377727-26-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
465.469
Molecular Formula
C22H21F2N9O
Notes
Research use only, not for human use.
Receptor
Adenosine Receptor

Chemical Information

CID 9912318
CAS Number377727-26-9
PubChem CID9912318
IUPAC Name10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Molecular FormulaC22H21F2N9O
Molecular Weight465.5
XLogP2.3
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity701
SMILES
C1CN(CCN1CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5)C6=C(C=C(C=C6)F)F
InChI
InChI=1S/C22H21F2N9O/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28)
InChIKey
JZAMQDDHRXHDFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 9912318
CAS: 377727-26-9
CID: 9912318
Formula: C22H21F2N9O
MW: 465.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.5
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass465.18371265
Monoisotopic Mass465.18371265
Topological Polar Surface Area107 Ų
Heavy Atom Count34
Formal Charge0
Complexity701
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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CatalogName
MBS3604302-01SCH 412348

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