CAS RN: 2413212-25-4
Afatinib Impurity 18
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.20250216 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2413212-25-4
- Purity/Analytical Methods: >99.0%
2413212-25-4 / (E)-4-(dimethylamino)-N-[4-(4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
Basic Information
CAS
2413212-25-4
Multi CAS
No
Molecular Formula
C24H26FN5O3
Molecular Weight
451.500000
Exact Mass
451.201968
SMILES
CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)F)O[C@H]4CCOC4
InChI
InChI=1S/C24H26FN5O3/c1-30(2)10-3-4-23(31)29-21-12-19-20(13-22(21)33-18-9-11-32-14-18)26-15-27-24(19)28-17-7-5-16(25)6-8-17/h3-8,12-13,15,18H,9-11,14H2,1-2H3,(H,29,31)(H,26,27,28)/b4-3+/t18-/m0/s1
InChIKey
VZZYXLOQECVTHZ-WHLIDYPQSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
125.4
TPSA
88.61
LogP / Solubility
WLOGP
3.74
MLOGP
3.32
XLogP3
3
Consensus LogP
3.35
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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