CAS RN: 1621999-82-3
CC-90003
Product Availability
Choose a grade to view its available package options.
7 package records6 with current stock3 grade groups
- Product code: SSC-069747
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1621999-82-3 / N-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
Basic Information
CAS
1621999-82-3
Multi CAS
No
Molecular Formula
C22H21F3N6O2
Molecular Weight
458.400000
Exact Mass
458.167808
SMILES
CC1=CC(=C(C=C1)NC2=NC(=NC=C2C(F)(F)F)NC3=CC(=NC=C3C)OC)NC(=O)C=C
InChI
InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31)
InChIKey
ILUKRINUNLAVMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
119.13
TPSA
101.06
LogP / Solubility
WLOGP
5.13
MLOGP
4.54
XLogP3
4.6
Consensus LogP
4.76
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1622069-57-1 6-(Trifluoromethyl)-[1,2]oxazolo[4,5-b]pyridin-3-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1622069-57-1.gif)
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