![CAS 2222755-94-2 3,6-Diazabicyclo[3.1.1]heptane-6-carboxylic acid, 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2222755-94-2.gif)
CAS RN: 2222755-94-2
3,6-Diazabicyclo[3.1.1]heptane-6-carboxylic acid, 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-, 1,1-dimethylethyl ester
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.20251216 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2222755-94-2
- Purity/Analytical Methods: >99.0%
2222755-94-2 / tert-butyl 3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
Basic Information
CAS
2222755-94-2
Multi CAS
No
Molecular Formula
C27H32N6O4
Molecular Weight
504.600000
Exact Mass
504.248504
SMILES
CC(C)(C)OC(=O)N1C2CC1CN(C2)C3=NC=C(C=C3)C4=CC(=CN5C4=C(C=N5)C#N)OCC(C)(C)O
InChI
InChI=1S/C27H32N6O4/c1-26(2,3)37-25(34)33-19-8-20(33)14-31(13-19)23-7-6-17(11-29-23)22-9-21(36-16-27(4,5)35)15-32-24(22)18(10-28)12-30-32/h6-7,9,11-12,15,19-20,35H,8,13-14,16H2,1-5H3
InChIKey
DEMIZSDKOCCOGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
1
Molar refractivity
137.41
TPSA
116.22
LogP / Solubility
WLOGP
3.62
MLOGP
3.22
XLogP3
2.6
Consensus LogP
3.15
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.54
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)
-3.23
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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