![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 RN: 1433854-85-3
tert-butyl (3S)-4-{6-[(5-chloro-2-methoxypyridin-3-yl)amino]pyridin-3-yl}-3-methylpiperazine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260421 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1433854-85-3
- Purity/Analytical Methods: >99.0%
1433854-85-3 / tert-butyl (3S)-4-[6-[(5-chloro-2-methoxy-3-pyridinyl)amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
Basic Information
CAS
1433854-85-3
Multi CAS
No
Molecular Formula
C21H28ClN5O3
Molecular Weight
433.900000
Exact Mass
433.188068
SMILES
C[C@H]1CN(CCN1C2=CN=C(C=C2)NC3=C(N=CC(=C3)Cl)OC)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H28ClN5O3/c1-14-13-26(20(28)30-21(2,3)4)8-9-27(14)16-6-7-18(23-12-16)25-17-10-15(22)11-24-19(17)29-5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKey
KKFMFYGEYZKANS-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
117.93
TPSA
79.82
LogP / Solubility
WLOGP
4.33
MLOGP
3.84
XLogP3
3.8
Consensus LogP
3.99
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.55
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)
-2.29
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 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)
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