CAS RN: 1359705-67-1
N-benzyl-2-(7-benzyl-8-oxo-2-phenyl-7H-purin-9(8H)-yl)-N-ethylacetamide
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.20250709 | 1g | Out of stock | 20 business days | Inquiry |
- Product code: starshine_CAS1359705-67-1
- Purity/Analytical Methods: >99.0%
1359705-67-1 / N-benzyl-2-(7-benzyl-8-oxo-2-phenylpurin-9-yl)-N-ethylacetamide
Basic Information
CAS
1359705-67-1
Multi CAS
No
Molecular Formula
C29H27N5O2
Molecular Weight
477.600000
Exact Mass
477.216475
SMILES
CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)CC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H27N5O2/c1-2-32(19-22-12-6-3-7-13-22)26(35)21-34-28-25(18-30-27(31-28)24-16-10-5-11-17-24)33(29(34)36)20-23-14-8-4-9-15-23/h3-18H,2,19-21H2,1H3
InChIKey
JTHAMOBJPLQRNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
27
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
140.3
TPSA
73.02
LogP / Solubility
WLOGP
4.36
MLOGP
3.87
XLogP3
4.1
Consensus LogP
4.11
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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