![CAS 2342583-66-6 9H-Purine-2,6-diamine, 9-(1-cyclopropylethyl)-N2-[2-(dimethylamino)ethyl]-N6-[[3-(trifluoromethyl)phenyl]methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2342583-66-6.gif)
CAS RN: 2342583-66-6
9H-Purine-2,6-diamine, 9-(1-cyclopropylethyl)-N2-[2-(dimethylamino)ethyl]-N6-[[3-(trifluoromethyl)phenyl]methyl]-
Product Availability
Choose a grade to view its available package options.
7 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260319 | 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2342583-66-6
- Purity/Analytical Methods: >99.0%
2342583-66-6 / 9-(1-cyclopropylethyl)-2-N-[2-(dimethylamino)ethyl]-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
Basic Information
CAS
2342583-66-6
Multi CAS
No
Molecular Formula
C22H28F3N7
Molecular Weight
447.500000
Exact Mass
447.235828
SMILES
CC(C1CC1)N2C=NC3=C(N=C(N=C32)NCCN(C)C)NCC4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C22H28F3N7/c1-14(16-7-8-16)32-13-28-18-19(29-21(30-20(18)32)26-9-10-31(2)3)27-12-15-5-4-6-17(11-15)22(23,24)25/h4-6,11,13-14,16H,7-10,12H2,1-3H3,(H2,26,27,29,30)
InChIKey
GHRNSZVMIARHIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
118.57
TPSA
70.9
LogP / Solubility
WLOGP
4.4
MLOGP
3.9
XLogP3
4.2
Consensus LogP
4.17
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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