CAS RN: 1246560-33-7
VS-5584
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260107 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1246560-33-7
- Purity/Analytical Methods: >99.0%
1246560-33-7 / 5-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
Basic Information
CAS
1246560-33-7
Multi CAS
No
Molecular Formula
C17H22N8O
Molecular Weight
354.400000
Exact Mass
354.191657
SMILES
CC1=NC2=C(N=C(N=C2N1C(C)C)N3CCOCC3)C4=CN=C(N=C4)N
InChI
InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
InChIKey
QYBGBLQCOOISAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
1
Molar refractivity
98.92
TPSA
107.87
LogP / Solubility
WLOGP
1.59
MLOGP
1.42
XLogP3
0.8
Consensus LogP
1.27
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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