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PDE-9 inhibitor 2mg

CAT: 0628-A11532-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A11532-2Size:2 mg
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CAS Number
1082743-70-1

Chemical Information

PDE-9 inhibitor
CAS Number1082743-70-1
PubChem CID135886459
IUPAC Name6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
Molecular FormulaC22H27N5O2
Molecular Weight393.5
XLogP1.7
Topological Polar Surface Area71.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity629
SMILES
C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=CC=CC=C5
InChI
InChI=1S/C22H27N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-19(15)20-24-21-18(22(28)25-20)11-23-27(21)17-7-9-29-10-8-17/h2-6,11,15,17,19H,7-10,12-14H2,1H3,(H,24,25,28)/t15-,19-/m1/s1
InChIKey
RVEJWGYZBXCGGM-DNVCBOLYSA-N
Chemical Structure
2D Structure
2D structure of PDE-9 inhibitor
CAS: 1082743-70-1
CID: 135886459
Formula: C22H27N5O2
MW: 393.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.5
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass393.21647512
Monoisotopic Mass393.21647512
Topological Polar Surface Area71.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity629
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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