![CAS 1216711-61-3 5-[2-ethoxy-5-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1216711-61-3.gif)
CAS RN: 1216711-61-3
5-[2-ethoxy-5-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-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.20250321 | 1mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1216711-61-3
- Purity/Analytical Methods: >99.0%
1216711-61-3 / 5-[2-ethoxy-5-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
Basic Information
CAS
1216711-61-3
Multi CAS
No
Molecular Formula
C23H32N6O4S
Molecular Weight
493.600000
Exact Mass
493.251958
SMILES
[2H]C([2H])([2H])C([2H])([2H])N1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)OCC)C3=NC4=C(C(=O)N3)N(N=C4CCC)C
InChI
InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)/i2D3,6D2
InChIKey
MJEXYQIZUOHDGY-QKLSXCJMSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
1
Molar refractivity
130.6
TPSA
113.42
LogP / Solubility
WLOGP
2
MLOGP
1.8
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-4.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1216720-69-2 7H-Pyrrolo[3,2-f]quinazoline-1,3-diaMine, N3-cyclopropyl-7-[[4-(1-Methylethyl)phenyl]Methyl]-, (Hydrochloride) (1:2) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1216720-69-2.gif)
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