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Preladenant 50mg

CAT: 0628-A13504-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A13504-50Size:50 mg
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CAS Number
377727-87-2

Chemical Information

Preladenant

Preladenant has been used in trials studying the treatment of Brain Diseases, Parkinson Disease, Movement Disorders, Antipsychotic Agents, and Parkinsonian Disorders, among others.

CAS Number377727-87-2
PubChem CID10117987
IUPAC Name4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Molecular FormulaC25H29N9O3
Molecular Weight503.6
XLogP1.9
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity722
SMILES
COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6
InChI
InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
InChIKey
DTYWJKSSUANMHD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Preladenant
CAS: 377727-87-2
CID: 10117987
Formula: C25H29N9O3
MW: 503.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.6
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass503.23933582
Monoisotopic Mass503.23933582
Topological Polar Surface Area125 Ų
Heavy Atom Count37
Formal Charge0
Complexity722
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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