CAS RN: 1214265-57-2
WZ8040
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250105 | 1mg / 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1214265-57-2
- Purity/Analytical Methods: >99.0%
1214265-57-2 / N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
Basic Information
CAS
1214265-57-2
Multi CAS
No
Molecular Formula
C24H25ClN6OS
Molecular Weight
481.000000
Exact Mass
480.149908
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)SC4=CC=CC(=C4)NC(=O)C=C)Cl
InChI
InChI=1S/C24H25ClN6OS/c1-3-22(32)27-18-5-4-6-20(15-18)33-23-21(25)16-26-24(29-23)28-17-7-9-19(10-8-17)31-13-11-30(2)12-14-31/h3-10,15-16H,1,11-14H2,2H3,(H,27,32)(H,26,28,29)
InChIKey
KIISCIGBPUVZBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
135.87
TPSA
73.39
LogP / Solubility
WLOGP
4.9
MLOGP
4.35
XLogP3
4.8
Consensus LogP
4.68
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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