CAS RN: 1082743-70-1
PDE-9
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251210 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1082743-70-1
- Purity/Analytical Methods: >99.0%
1082743-70-1 / 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PDE-9 inhibitor | PDE-9 | 6-(1-benzyl-4-methylpyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
Basic Information
CAS
1082743-70-1
Multi CAS
Yes
Molecular Formula
C22H27N5O2
Molecular Weight
393.500000
Exact Mass
393.216475
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
Synonyms
PDE-9 inhibitor
PDE-9
6-(1-benzyl-4-methylpyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CHEMBL2179094
6-[(3S,4S)-1-BENZYL-4-METHYLPYRROLIDIN-3-YL]-1-(OXAN-4-YL)-5H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
110.86
TPSA
76.04
LogP / Solubility
WLOGP
2.71
MLOGP
2.41
XLogP3
1.7
Consensus LogP
2.27
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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