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BAY 73-6691 5mg

CAT: 0628-A17024-5Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
794568-92-6

Chemical Information

Bay 73-6691

BAY 73-6691 is a member of the class of pyrazolopyrimidines that is 4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine substituted by 2-chlorophenyl, oxo, and (2R)-3,3,3-trifluoro-2-methylpropyl groups at positions 1, 4 and 6, respectively. It is a potent and selective inhibitor of phosphodiesterase 9 (PDE9), currently in pre-clinical development for the treatment of Alzheimer's disease. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a neuroprotective agent, a nootropic agent and an apoptosis inducer. It is an organofluorine compound, a pyrazolopyrimidine and a member of monochlorobenzenes.

CAS Number794568-92-6
PubChem CID135541419
IUPAC Name1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
Molecular FormulaC15H12ClF3N4O
Molecular Weight356.73
XLogP3.5
Topological Polar Surface Area59.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity527
SMILES
C[C@H](CC1=NC2=C(C=NN2C3=CC=CC=C3Cl)C(=O)N1)C(F)(F)F
InChI
InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1
InChIKey
FFPXPXOAFQCNBS-MRVPVSSYSA-N
Chemical Structure
2D Structure
2D structure of Bay 73-6691
CAS: 794568-92-6
CID: 135541419
Formula: C15H12ClF3N4O
MW: 356.73
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight356.73
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass356.0651732
Monoisotopic Mass356.0651732
Topological Polar Surface Area59.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes