![CAS 2055723-13-0 4-[1-[3-(cyanomethyl)-1-(ethylsulfonyl)-3-azetidinyl]-1H-pyrazol-4-yl]-7H-Pyrrolo[2,3-d]pyrimidine-7-carboxylic acid 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055723-13-0.png)
CAS RN: 2055723-13-0
4-[1-[3-(cyanomethyl)-1-(ethylsulfonyl)-3-azetidinyl]-1H-pyrazol-4-yl]-7H-Pyrrolo[2,3-d]pyrimidine-7-carboxylic acid 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.20250905 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2055723-13-0
- Purity/Analytical Methods: >99.0%
2055723-13-0 / tert-butyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carboxylate
Basic Information
CAS
2055723-13-0
Multi CAS
No
Molecular Formula
C21H25N7O4S
Molecular Weight
471.500000
Exact Mass
471.168873
SMILES
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CN(C4=NC=N3)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H25N7O4S/c1-5-33(30,31)26-12-21(13-26,7-8-22)28-11-15(10-25-28)17-16-6-9-27(18(16)24-14-23-17)19(29)32-20(2,3)4/h6,9-11,14H,5,7,12-13H2,1-4H3
InChIKey
DSHUYPHBSXAOSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
14
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
10
Molar refractivity
119.62
TPSA
136
LogP / Solubility
WLOGP
2.35
MLOGP
2.1
XLogP3
0.8
Consensus LogP
1.75
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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