![CAS 2170747-00-7 2′-(Methylthio)-7′,8′-dihydro-6’H-spiro[cyclohexane-1,9′-pyrazino[1′,2′:1,5]pyrrolo[2,3-d]pyrimidin]-6′-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2170747-00-7.png)
CAS RN: 2170747-00-7
2′-(Methylthio)-7′,8′-dihydro-6’H-spiro[cyclohexane-1,9′-pyrazino[1′,2′:1,5]pyrrolo[2,3-d]pyrimidin]-6′-one
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.20250807 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2170747-00-7
- Purity/Analytical Methods: >99.0%
2170747-00-7 / 4-methylsulfanylspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
Basic Information
CAS
2170747-00-7
Multi CAS
No
Molecular Formula
C15H18N4OS
Molecular Weight
302.400000
Exact Mass
302.120132
SMILES
CSC1=NC=C2C=C3C(=O)NCC4(N3C2=N1)CCCCC4
InChI
InChI=1S/C15H18N4OS/c1-21-14-16-8-10-7-11-13(20)17-9-15(5-3-2-4-6-15)19(11)12(10)18-14/h7-8H,2-6,9H2,1H3,(H,17,20)
InChIKey
MORDOLIVMBQSKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.7
TPSA
59.81
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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