![CAS 1357349-91-7 1-(1-Methylethyl)-3-(2-phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1357349-91-7.gif)
CAS RN: 1357349-91-7
1-(1-Methylethyl)-3-(2-phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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.20251020 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1357349-91-7
- Purity/Analytical Methods: >99.0%
1357349-91-7 / 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
Basic Information
CAS
1357349-91-7
Multi CAS
No
Molecular Formula
C16H15N5
Molecular Weight
277.320000
Exact Mass
277.132746
SMILES
CC(C)N1C2=NC=NC(=C2C(=N1)C#CC3=CC=CC=C3)N
InChI
InChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19)
InChIKey
JQOIRTDBHMDWMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.54
TPSA
69.62
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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