![CAS 936091-56-4 N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[3-(4-morpholinylmethyl)phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/936091-56-4.gif)
CAS RN: 936091-56-4
N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[3-(4-morpholinylmethyl)phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide
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.20250119 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS936091-56-4
- Purity/Analytical Methods: >99.0%
936091-56-4 / N-tert-butyl-3-[[5-methyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
Basic Information
CAS
936091-56-4
Multi CAS
Yes
Molecular Formula
C26H34N6O3S
Molecular Weight
510.700000
Exact Mass
510.241310
InChI
InChI=1S/C26H34N6O3S/c1-19-17-27-25(29-21-8-5-7-20(15-21)18-32-11-13-35-14-12-32)30-24(19)28-22-9-6-10-23(16-22)36(33,34)31-26(2,3)4/h5-10,15-17,31H,11-14,18H2,1-4H3,(H2,27,28,29,30)
InChIKey
OOSKXASFJFSOBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
142.39
TPSA
108.48
LogP / Solubility
WLOGP
4.18
MLOGP
3.72
XLogP3
3.7
Consensus LogP
3.87
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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