CAS RN: 2230724-66-8
Compound 27
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260322 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2230724-66-8
- Purity/Analytical Methods: >99.0%
2230724-66-8 / 5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
Basic Information
CAS
2230724-66-8
Multi CAS
No
Molecular Formula
C24H23FN8O2
Molecular Weight
474.500000
Exact Mass
474.192800
SMILES
CC(C)(C)C1=NC(=NO1)C(=O)NCC2=C(C=C(C=C2)C3=C4C=C(NC4=NC=N3)C5=CN(N=C5)C)F
InChI
InChI=1S/C24H23FN8O2/c1-24(2,3)23-31-21(32-35-23)22(34)26-9-14-6-5-13(7-17(14)25)19-16-8-18(15-10-29-33(4)11-15)30-20(16)28-12-27-19/h5-8,10-12H,9H2,1-4H3,(H,26,34)(H,27,28,30)
InChIKey
XRNHJQXCSOAXLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
25
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
125.65
TPSA
127.41
LogP / Solubility
WLOGP
3.78
MLOGP
3.35
XLogP3
3.4
Consensus LogP
3.51
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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