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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
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View on PubChemRaw 3D data
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

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