![CAS 274693-49-1 (3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-2,2- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/274693-49-1.gif)
CAS RN: 274693-49-1
(3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-2,2-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250209 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS274693-49-1
- Purity/Analytical Methods: >99.0%
274693-49-1 / (3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
Basic Information
CAS
274693-49-1
Multi CAS
Yes
Molecular Formula
C24H28F2N6O3S
Molecular Weight
518.600000
Exact Mass
518.191166
InChI
InChI=1S/C24H28F2N6O3S/c1-4-7-36-23-28-21(27-15-9-12(15)11-5-6-13(25)14(26)8-11)18-22(29-23)32(31-30-18)16-10-17(33)20-19(16)34-24(2,3)35-20/h5-6,8,12,15-17,19-20,33H,4,7,9-10H2,1-3H3,(H,27,28,29)/t12-,15+,16+,17-,19-,20+/m0/s1
InChIKey
GIHHRVYXULTCNA-FNOIDJSQSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
15
Fraction Csp3
0.58
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
2
Molar refractivity
128.75
TPSA
107.21
LogP / Solubility
WLOGP
3.8
MLOGP
3.38
XLogP3
3.7
Consensus LogP
3.63
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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