CAS RN: 1252362-53-0
LRE1
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250308 | 5mg / 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1252362-53-0
- Purity/Analytical Methods: >99.0%
1252362-53-0 / 6-chloro-4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
Basic Information
CAS
1252362-53-0
Multi CAS
No
Molecular Formula
C12H13ClN4S
Molecular Weight
280.780000
Exact Mass
280.054945
SMILES
C1CC1N(CC2=CC=CS2)C3=CC(=NC(=N3)N)Cl
InChI
InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
InChIKey
PDWZXKSZLRVSEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
74.98
TPSA
55.04
LogP / Solubility
WLOGP
2.94
MLOGP
2.6
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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