![CAS 639090-55-4 yclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/639090-55-4.gif)
CAS RN: 639090-55-4
yclopropanecarboxylic acid N-[4-[[4-chloro-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide
- Product code: SSC-173705
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 | Shenzhen | Inquiry |
639090-55-4 / N-[4-[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
Basic Information
CAS
639090-55-4
Multi CAS
Yes
Molecular Formula
C18H17CLN6OS
Molecular Weight
400.900000
Exact Mass
400.087308
InChI
InChI=1S/C18H17ClN6OS/c1-10-8-16(25-24-10)22-15-9-14(19)21-18(23-15)27-13-6-4-12(5-7-13)20-17(26)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,20,26)(H2,21,22,23,24,25)
InChIKey
ULVNROIYQBQKBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
105.57
TPSA
95.59
LogP / Solubility
WLOGP
4.4
MLOGP
3.9
XLogP3
4.1
Consensus LogP
4.13
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04
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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