CAS RN: 717899-97-3
“CE-245677(CE245677)”
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260627 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS717899-97-3
- Purity/Analytical Methods: >99.0%
717899-97-3 / 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(2,4-dichlorophenyl)urea
Basic Information
CAS
717899-97-3
Multi CAS
Yes
Molecular Formula
C24H22CL2N6O3
Molecular Weight
513.400000
Exact Mass
512.113044
InChI
InChI=1S/C24H22Cl2N6O3/c1-12(2)32-10-15(20-22(27)28-11-29-23(20)32)21(33)13-4-7-19(35-3)18(8-13)31-24(34)30-17-6-5-14(25)9-16(17)26/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34)
InChIKey
VFCRSIORGUNNGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
137.86
TPSA
124.16
LogP / Solubility
WLOGP
5.78
MLOGP
5.13
XLogP3
4.1
Consensus LogP
5
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
3
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