![CAS 87721-89-9 (3aR,4R,7S,7aS)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]hexahydro-1H-4,7-methanoisoindole-1,3-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87721-89-9.gif)
CAS RN: 87721-89-9
(3aR,4R,7S,7aS)-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]hexahydro-1H-4,7-methanoisoindole-1,3-dione
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.20260322 | 25mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS87721-89-9
- Purity/Analytical Methods: >99.0%
87721-89-9 / (1R,2R,6S,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
Basic Information
CAS
87721-89-9
Multi CAS
Yes
Molecular Formula
C21H29N5O2
Molecular Weight
383.500000
Exact Mass
383.232125
InChI
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17-,18+
InChIKey
CEIJFEGBUDEYSX-USTZCAOPSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
104.45
TPSA
69.64
LogP / Solubility
WLOGP
1.41
MLOGP
1.26
XLogP3
1.9
Consensus LogP
1.52
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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