![CAS 2170746-99-1 Spiro[cyclohexane-1,9′(6’H)-pyrazino[1′,2′:1,5]pyrrolo[2,3-d]pyrimidine]-7′(8’H)-carboxylic acid, 2′-(methylthio)-6′-oxo-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2170746-99-1.png)
CAS RN: 2170746-99-1
Spiro[cyclohexane-1,9′(6’H)-pyrazino[1′,2′:1,5]pyrrolo[2,3-d]pyrimidine]-7′(8’H)-carboxylic acid, 2′-(methylthio)-6′-oxo-, 1,1-dimethylethyl ester
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.20250914 | 50mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2170746-99-1
- Purity/Analytical Methods: >99.0%
2170746-99-1 / tert-butyl 4-methylsulfanyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
Basic Information
CAS
2170746-99-1
Multi CAS
No
Molecular Formula
C20H26N4O3S
Molecular Weight
402.500000
Exact Mass
402.172562
SMILES
CC(C)(C)OC(=O)N1CC2(CCCCC2)N3C(=CC4=CN=C(N=C43)SC)C1=O
InChI
InChI=1S/C20H26N4O3S/c1-19(2,3)27-18(26)23-12-20(8-6-5-7-9-20)24-14(16(23)25)10-13-11-21-17(28-4)22-15(13)24/h10-11H,5-9,12H2,1-4H3
InChIKey
ZNXCPAMKLRICKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
7
Molar refractivity
107.64
TPSA
77.32
LogP / Solubility
WLOGP
4.2
MLOGP
3.72
XLogP3
3.7
Consensus LogP
3.87
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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