CAS RN: 1161921-82-9
BAY 85-8501
Product Availability
Choose a grade to view its available package options.
6 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250328 | 10mg | Out of stock | Inquiry | ||
| Batchno.20250121 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250130 | 2mg | Out of stock | Inquiry | ||
| Batchno.20250302 | 50mg | Out of stock | Inquiry | ||
| Batchno.20260509 | 5mg | Out of stock | Inquiry | ||
| Batchno.20250709 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1161921-82-9
- Purity/Analytical Methods: >99.0%
1161921-82-9 / (4S)-4-(4-cyano-2-methylsulfonylphenyl)-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
BAY-85-8501 | BAY 85-8501 | U9DE68P1CA
Basic Information
CAS
1161921-82-9
Multi CAS
Yes
Molecular Formula
C22H17F3N4O3S
Molecular Weight
474.500000
Exact Mass
474.097346
SMILES
CC1=C([C@H](N(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C)C3=C(C=C(C=C3)C#N)S(=O)(=O)C)C#N
InChI
InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3/t20-/m1/s1
InChIKey
YAJWYFPMASPAMM-HXUWFJFHSA-N
Synonyms
BAY-85-8501
BAY 85-8501
U9DE68P1CA
(4S)-4-(4-Cyano-2-(methylsulfonyl)phenyl)-1,2,3,4-tetrahydro-3,6-dimethyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-5-pyrimidinecarbonitrile
5-Pyrimidinecarbonitrile, 4-(4-cyano-2-(methylsulfonyl)phenyl)-1,2,3,4-tetrahydro-3,6-dimethyl-2-oxo-1-(3-(trifluoromethyl)phenyl)-, (4S)-
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
112.4
TPSA
105.27
LogP / Solubility
WLOGP
4.39
MLOGP
3.9
XLogP3
2.6
Consensus LogP
3.63
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
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)
-2.5
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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![CAS 1162069-31-9 10,14-Dioxa-2,6,18,22-tetraazatricosanedioic acid, 12-(13,13-dimethyl-5,11-dioxo-2,12-dioxa-6,10-diazatetradec-1-yl)-7,17-dioxo-12-[[(phenylmethoxy)carbonyl]amino]-, 1,23-bis(1,1-dimethylethyl) ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1162069-31-9.gif)
