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PDE9-IN-1 50mg

CAT: 0628-A13599-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A13599-50Size:50 mg
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CAS Number
2305087-92-5

Chemical Information

Pde9-IN-1
CAS Number2305087-92-5
PubChem CID137700754
IUPAC Name1-cyclopentyl-6-[[(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
Molecular FormulaC17H23FN6O2
Molecular Weight362.4
XLogP0.8
Topological Polar Surface Area91.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity608
SMILES
C[C@H](C(=O)N1CC[C@@H](C1)F)NC2=NC3=C(C=NN3C4CCCC4)C(=O)N2
InChI
InChI=1S/C17H23FN6O2/c1-10(16(26)23-7-6-11(18)9-23)20-17-21-14-13(15(25)22-17)8-19-24(14)12-4-2-3-5-12/h8,10-12H,2-7,9H2,1H3,(H2,20,21,22,25)/t10-,11+/m1/s1
InChIKey
HOQGZKUBNCAZBE-MNOVXSKESA-N
Chemical Structure
2D Structure
2D structure of Pde9-IN-1
CAS: 2305087-92-5
CID: 137700754
Formula: C17H23FN6O2
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass362.18665216
Monoisotopic Mass362.18665216
Topological Polar Surface Area91.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity608
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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