CAS RN: 1144516-20-0
Neratinib Impurity 1
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.20251019 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1144516-20-0
- Purity/Analytical Methods: >99.0%
1144516-20-0 / N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]formamide
N-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]formamide | VPD5DX8CFB | N-(4-((3-Chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)formamide
Basic Information
CAS
1144516-20-0
Multi CAS
No
Molecular Formula
C25H20ClN5O3
Molecular Weight
473.900000
Exact Mass
473.125467
SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC=O
InChI
InChI=1S/C25H20ClN5O3/c1-2-33-24-11-21-19(10-22(24)30-15-32)25(16(12-27)13-29-21)31-17-6-7-23(20(26)9-17)34-14-18-5-3-4-8-28-18/h3-11,13,15H,2,14H2,1H3,(H,29,31)(H,30,32)
InChIKey
DHEYZLWFAKSQIZ-UHFFFAOYSA-N
Synonyms
N-[4-[[3-Chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]formamide
VPD5DX8CFB
N-(4-((3-Chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl)formamide
Formamide, N-[4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-3-cyano-7-ethoxy-6-quinolinyl]-
Formamide, N-(4-((3-chloro-4-(2-pyridinylmethoxy)phenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.12
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
130.62
TPSA
109.16
LogP / Solubility
WLOGP
5.44
MLOGP
4.82
XLogP3
4.6
Consensus LogP
4.95
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
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)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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