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PDM-042

CAT: 0931-T87126-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T87126-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1404488-48-7
Target
PDE
Related Pathways
Metabolism
Bioactivity
PDM-042 is a potent and selective orally active phosphodiesterase 10A (PDE10A) inhibitor, demonstrating strong inhibitory activities for human and rat PDE10A with IC50 values below 1 nM and over 1000-fold selectivity against other phosphodiesterases. PDM-042 can be used for schizophrenia research [1].
Smiles
CC=1C=2N(N=C(/C=C/C=3N=C(C=C(N3)N4CCCC4)N5CCOCC5)N2)C(C)=CN1
Molecular Formula
C21H26N8O
Molecular Weight
406.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]morpholine
CAS Number1404488-48-7
PubChem CID71491199
IUPAC Name4-[2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]morpholine
Molecular FormulaC21H26N8O
Molecular Weight406.5
XLogP2.1
Topological Polar Surface Area84.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity594
SMILES
CC1=CN=C(C2=NC(=NN12)/C=C/C3=NC(=CC(=N3)N4CCOCC4)N5CCCC5)C
InChI
InChI=1S/C21H26N8O/c1-15-14-22-16(2)21-25-18(26-29(15)21)6-5-17-23-19(27-7-3-4-8-27)13-20(24-17)28-9-11-30-12-10-28/h5-6,13-14H,3-4,7-12H2,1-2H3/b6-5+
InChIKey
MVNAMIDGSTWFMV-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of 4-[2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]morpholine
CAS: 1404488-48-7
CID: 71491199
Formula: C21H26N8O
MW: 406.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.5
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass406.22295748
Monoisotopic Mass406.22295748
Topological Polar Surface Area84.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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