CAS RN: 289479-94-3
TN1
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260227 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS289479-94-3
- Purity/Analytical Methods: >99.0%
289479-94-3 / N-[3-[[9-ethyl-2-[(4-hydroxycyclohexyl)amino]purin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
Basic Information
CAS
289479-94-3
Multi CAS
No
Molecular Formula
C29H31N7O2
Molecular Weight
509.600000
Exact Mass
509.253923
InChI
InChI=1S/C29H31N7O2/c1-3-36-18-30-26-27(34-29(35-28(26)36)33-21-12-14-24(37)15-13-21)32-23-6-4-5-22(17-23)31-25(38)16-11-20-9-7-19(2)8-10-20/h4-10,17-18,21,24,37H,3,12-15H2,1-2H3,(H,31,38)(H2,32,33,34,35)
InChIKey
QPFYQTIUHLNNSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
149.29
TPSA
116.99
LogP / Solubility
WLOGP
4.6
MLOGP
4.09
XLogP3
5
Consensus LogP
4.56
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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