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CAS 2248003-71-4 AZD3229 Tosylate molecular structure lightbox
CAS RN: 2248003-71-4

AZD3229 Tosylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2248003-71-4
  • Purity/Analytical Methods: >99.0%
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2248003-71-4 / N-[4-[[5-fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yltriazol-1-yl)acetamide;4-methylbenzenesulfonic acid

Standard CAS: 2248003-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2248003-71-4
Multi CAS
No
Molecular Formula
C31H34FN7O6S
Molecular Weight
651.700000
Exact Mass
651.227531
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C1=CN(N=N1)CC(=O)NC2=CC=C(C=C2)NC3=NC=NC4=C3C(=CC(=C4)OCCOC)F
InChI
InChI=1S/C24H26FN7O3.C7H8O3S/c1-15(2)21-12-32(31-30-21)13-22(33)28-16-4-6-17(7-5-16)29-24-23-19(25)10-18(35-9-8-34-3)11-20(23)26-14-27-24;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,33)(H,26,27,29);2-5H,1H3,(H,8,9,10)
InChIKey
AWHHAHZPRULJMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
27
Fraction Csp3
0.26
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
3
Molar refractivity
170.33
TPSA
170.45

LogP / Solubility

WLOGP
5.13
MLOGP
4.57
XLogP3
5.13
Consensus LogP
4.94
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-8.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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