CAS RN: 1575596-29-0
PRN1008
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260227 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260120 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20251028 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250104 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250704 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250114 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1575596-29-0
- Purity/Analytical Methods: >99.0%
1575596-29-0 / (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Basic Information
CAS
1575596-29-0
Multi CAS
No
Molecular Formula
C36H40FN9O3
Molecular Weight
665.800000
Exact Mass
665.323814
SMILES
CC(C)(/C=C(/C#N)\C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7
InChI
InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
InChIKey
LCFFREMLXLZNHE-GBOLQPHISA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
21
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
1
Molar refractivity
182.02
TPSA
138.66
LogP / Solubility
WLOGP
4.42
MLOGP
3.94
XLogP3
3.4
Consensus LogP
3.92
Log S (ESOL)
-6.54
Class (ESOL)
Insoluble
Log S (Ali)
-8.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P264, P270, P319, and P501
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