![CAS 886588-63-2 1H-Purine-2,6-dione, 7-(2-butyn-1-yl)-8-[(3R)-3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-piperidinyl]-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/886588-63-2.gif)
CAS RN: 886588-63-2
1H-Purine-2,6-dione, 7-(2-butyn-1-yl)-8-[(3R)-3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-piperidinyl]-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-
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.20260103 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS886588-63-2
- Purity/Analytical Methods: >99.0%
886588-63-2 / 7-but-2-ynyl-8-[(3R)-3-(1,3-dioxoisoindol-2-yl)piperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Basic Information
CAS
886588-63-2
Multi CAS
Yes
Molecular Formula
C33H30N8O4
Molecular Weight
602.600000
Exact Mass
602.239001
InChI
InChI=1S/C33H30N8O4/c1-4-5-17-39-27-28(37(3)33(45)40(31(27)44)19-26-34-20(2)22-12-8-9-15-25(22)35-26)36-32(39)38-16-10-11-21(18-38)41-29(42)23-13-6-7-14-24(23)30(41)43/h6-9,12-15,21H,10-11,16-19H2,1-3H3/t21-/m1/s1
InChIKey
OXVXJPINFRNEPM-OAQYLSRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
25
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
11
Molar refractivity
168.24
TPSA
128.22
LogP / Solubility
WLOGP
2.48
MLOGP
2.24
XLogP3
3.5
Consensus LogP
2.74
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.63
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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