![CAS 1315330-11-0 BenzaMide, N-[4-[(4-ethyl-1-piperazinyl)Methyl]-3-(trifluoroMethyl)phenyl]-4-Methyl-3-[(6-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)oxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1315330-11-0.gif)
CAS RN: 1315330-11-0
BenzaMide, N-[4-[(4-ethyl-1-piperazinyl)Methyl]-3-(trifluoroMethyl)phenyl]-4-Methyl-3-[(6-Methyl-7H-pyrrolo[2,3-d]pyriMidin-4-yl)oxy]-
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.20250608 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1315330-11-0
- Purity/Analytical Methods: >99.0%
1315330-11-0 / N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
Basic Information
CAS
1315330-11-0
Multi CAS
No
Molecular Formula
C29H31F3N6O2
Molecular Weight
552.600000
Exact Mass
552.246059
SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC5=C4C=C(N5)C)C(F)(F)F
InChI
InChI=1S/C29H31F3N6O2/c1-4-37-9-11-38(12-10-37)16-21-7-8-22(15-24(21)29(30,31)32)36-27(39)20-6-5-18(2)25(14-20)40-28-23-13-19(3)35-26(23)33-17-34-28/h5-8,13-15,17H,4,9-12,16H2,1-3H3,(H,36,39)(H,33,34,35)
InChIKey
RWNAOXLCVXJMGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
21
Fraction Csp3
0.34
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
146.67
TPSA
86.38
LogP / Solubility
WLOGP
5.78
MLOGP
5.12
XLogP3
5
Consensus LogP
5.3
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.89
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5
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