![CAS 1105197-82-7 1-(2-aminoethyl)-6-(ethylthio)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1105197-82-7.gif)
CAS RN: 1105197-82-7
1-(2-aminoethyl)-6-(ethylthio)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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.20250817 | 100mg / 250mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1105197-82-7
- Purity/Analytical Methods: >99.0%
1105197-82-7 / 1-(2-aminoethyl)-6-ethylsulfanyl-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
1-(2-aminoethyl)-6-(ethylthio)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | 1-(2-aminoethyl)-6-ethylsulfanyl-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine | F2135-0861
Basic Information
CAS
1105197-82-7
Multi CAS
No
Molecular Formula
C12H20N6S
Molecular Weight
280.400000
Exact Mass
280.147016
SMILES
CCSC1=NC(=C2C=NN(C2=N1)CCN)NC(C)C
InChI
InChI=1S/C12H20N6S/c1-4-19-12-16-10(15-8(2)3)9-7-14-18(6-5-13)11(9)17-12/h7-8H,4-6,13H2,1-3H3,(H,15,16,17)
InChIKey
MHLMERYJBGOCKW-UHFFFAOYSA-N
Synonyms
1-(2-aminoethyl)-6-(ethylthio)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1-(2-aminoethyl)-6-ethylsulfanyl-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
F2135-0861
1H-Pyrazolo[3,4-d]pyrimidine-1-ethanamine, 6-(ethylthio)-4-[(1-methylethyl)amino]-
C12H20N6S
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
79.53
TPSA
81.65
LogP / Solubility
WLOGP
1.72
MLOGP
1.52
XLogP3
1.5
Consensus LogP
1.58
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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