![CAS 1199523-24-4 9H-Purine-2-carbonitrile, 6-[(3,5-difluorophenyl)aMino]-9-ethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1199523-24-4.gif)
CAS RN: 1199523-24-4
9H-Purine-2-carbonitrile, 6-[(3,5-difluorophenyl)aMino]-9-ethyl-
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.20250517 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1199523-24-4
- Purity/Analytical Methods: >99.0%
1199523-24-4 / 6-(3,5-difluoroanilino)-9-ethylpurine-2-carbonitrile
Cruzain-IN-1 | ML092 | 6-(3,5-difluoroanilino)-9-ethylpurine-2-carbonitrile
Basic Information
CAS
1199523-24-4
Multi CAS
No
Molecular Formula
C14H10F2N6
Molecular Weight
300.270000
Exact Mass
300.093501
SMILES
CCN1C=NC2=C(N=C(N=C21)C#N)NC3=CC(=CC(=C3)F)F
InChI
InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
InChIKey
SZYYBVWPURUFRR-UHFFFAOYSA-N
Synonyms
Cruzain-IN-1
ML092
6-(3,5-difluoroanilino)-9-ethylpurine-2-carbonitrile
CHEMBL567341
6-((3,5-Difluorophenyl)amino)-9-ethyl-9H-purine-2-carbonitrile
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
75.35
TPSA
79.42
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.5
Consensus LogP
2.55
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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