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CAS 2223677-63-0 Afatinib IMpurity SCl molecular structure lightbox
CAS RN: 2223677-63-0

Afatinib IMpurity SCl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2223677-63-0
  • Purity/Analytical Methods: >99.0%
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2223677-63-0 / (E)-N-[4-(3,4-dichloroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide

Standard CAS: 2223677-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2223677-63-0
Multi CAS
No
Molecular Formula
C24H25Cl2N5O3
Molecular Weight
502.400000
Exact Mass
501.133445
SMILES
CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)Cl)O[C@H]4CCOC4
InChI
InChI=1S/C24H25Cl2N5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-18(25)19(26)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
InChIKey
GMLBQFFEIVQHIS-CWDCEQMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
135.46
TPSA
88.61

LogP / Solubility

WLOGP
4.9
MLOGP
4.35
XLogP3
4.2
Consensus LogP
4.48
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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