CAS RN: 2071195-74-7
Epertinib hydrochloride
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251004 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2071195-74-7
- Purity/Analytical Methods: >99.0%
2071195-74-7 / N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(Z)-N-[[(3R)-morpholin-3-yl]methoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine;hydrochloride
Basic Information
CAS
2071195-74-7
Multi CAS
No
Molecular Formula
C30H28Cl2FN5O3
Molecular Weight
596.500000
Exact Mass
595.155323
SMILES
CC#C/C(=N\OC[C@H]1COCCN1)/C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.Cl
InChI
InChI=1S/C30H27ClFN5O3.ClH/c1-2-4-27(37-40-18-24-17-38-12-11-33-24)21-7-9-28-25(14-21)30(35-19-34-28)36-23-8-10-29(26(31)15-23)39-16-20-5-3-6-22(32)13-20;/h3,5-10,13-15,19,24,33H,11-12,16-18H2,1H3,(H,34,35,36);1H/b37-27+;/t24-;/m1./s1
InChIKey
NVWJPQQXBPWOOA-PLXRJBJVSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
160.8
TPSA
89.89
LogP / Solubility
WLOGP
5.9
MLOGP
5.24
XLogP3
5.9
Consensus LogP
5.68
Log S (ESOL)
-7.06
Class (ESOL)
Insoluble
Log S (Ali)
-8.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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