CAS RN: 1616413-96-7
UCB9608
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.20250706 | 5mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1616413-96-7
- Purity/Analytical Methods: >99.0%
1616413-96-7 / (3S)-4-(6-amino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
Basic Information
CAS
1616413-96-7
Multi CAS
No
Molecular Formula
C20H26N8O2
Molecular Weight
410.500000
Exact Mass
410.217872
SMILES
C[C@H]1CN(CCN1C2=NC(=NC3=C2C=NN3C)N)C(=O)NC4=C(C=C(C=C4)OC)C
InChI
InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1
InChIKey
WRONAJQPZWDYAR-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
115.85
TPSA
114.43
LogP / Solubility
WLOGP
2.01
MLOGP
1.79
XLogP3
1.7
Consensus LogP
1.83
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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