CAS RN: 1234708-04-3
N-(3-(5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl)benzyl)-2-(pyridin-2-yl)pyriMidine-5-carboxaMide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250414 | 10mg / 25mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1234708-04-3
- Purity/Analytical Methods: >99.0%
1234708-04-3 / N-[[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide
Basic Information
CAS
1234708-04-3
Multi CAS
No
Molecular Formula
C22H20N6O3
Molecular Weight
416.400000
Exact Mass
416.159689
SMILES
CC(C)(C1=NC(=NO1)C2=CC=CC(=C2)CNC(=O)C3=CN=C(N=C3)C4=CC=CC=N4)O
InChI
InChI=1S/C22H20N6O3/c1-22(2,30)21-27-18(28-31-21)15-7-5-6-14(10-15)11-26-20(29)16-12-24-19(25-13-16)17-8-3-4-9-23-17/h3-10,12-13,30H,11H2,1-2H3,(H,26,29)
InChIKey
VJCLAPUACUQZOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
23
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
111.41
TPSA
126.92
LogP / Solubility
WLOGP
2.75
MLOGP
2.44
XLogP3
1.2
Consensus LogP
2.13
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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