![CAS 1350653-29-0 2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-[(E)-phenyldiazenyl]pyrimidine-4,6-diamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1350653-29-0.gif)
CAS RN: 1350653-29-0
2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-[(E)-phenyldiazenyl]pyrimidine-4,6-diamine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251103 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1350653-29-0
- Purity/Analytical Methods: >99.0%
1350653-29-0 / 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine
Basic Information
CAS
1350653-29-0
Multi CAS
No
Molecular Formula
C23H17F2N9
Molecular Weight
457.400000
Exact Mass
457.157498
SMILES
C1=CC=C(C=C1)N=NC2=C(N=C(N=C2N)C3=NN(C4=C3C=C(C=N4)F)CC5=CC=CC=C5F)N
InChI
InChI=1S/C23H17F2N9/c24-14-10-16-18(33-34(23(16)28-11-14)12-13-6-4-5-9-17(13)25)22-29-20(26)19(21(27)30-22)32-31-15-7-2-1-3-8-15/h1-11H,12H2,(H4,26,27,29,30)
InChIKey
FGVPZKOMCCRZTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
27
Fraction Csp3
0.04
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
2
Molar refractivity
123.46
TPSA
133.25
LogP / Solubility
WLOGP
4.79
MLOGP
4.25
XLogP3
3.7
Consensus LogP
4.25
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 4 of 4 companies. For more detailed information, please visit ECHA C&L website.
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