CAS RN: 1433849-64-9
tert-butyl (S)-4-(6-((5-bromo-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)amino)pyridin-3-yl)-3-methylpiperazine-1-carboxylate
- Product code: SSC-054763
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1433849-64-9 / tert-butyl (3S)-4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
Basic Information
CAS
1433849-64-9
Multi CAS
No
Molecular Formula
C21H28BrN5O3
Molecular Weight
478.400000
Exact Mass
477.137550
SMILES
C[C@H]1CN(CCN1C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H28BrN5O3/c1-14-12-26(20(29)30-21(2,3)4)8-9-27(14)16-6-7-18(23-11-16)24-17-10-15(22)13-25(5)19(17)28/h6-7,10-11,13-14H,8-9,12H2,1-5H3,(H,23,24)/t14-/m0/s1
InChIKey
SYJGZZZSDMNUIV-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
121.52
TPSA
79.7
LogP / Solubility
WLOGP
3.73
MLOGP
3.32
XLogP3
3
Consensus LogP
3.35
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1433854-85-3 tert-butyl (3S)-4-{6-[(5-chloro-2-methoxypyridin-3-yl)amino]pyridin-3-yl}-3-methylpiperazine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1433854-85-3.gif)
![CAS 1433860-44-6 2(1H)-Pyridinone,5-bromo-1-methyl-3-[[5-[(2R)-2-methyl-4-(3-oxetanyl)-1-piperazinyl]-2-pyridinyl]amino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1433860-44-6.gif)
