![CAS 1105197-53-2 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1105197-53-2.gif)
CAS RN: 1105197-53-2
1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1105197-53-2
- Purity/Analytical Methods: >99.0%
1105197-53-2 / 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C11H18N6OS | 1-(2-aminoethyl)-N-(2-methoxyethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
Basic Information
CAS
1105197-53-2
Multi CAS
No
Molecular Formula
C11H18N6OS
Molecular Weight
282.370000
Exact Mass
282.126280
SMILES
COCCNC1=C2C=NN(C2=NC(=N1)SC)CCN
InChI
InChI=1S/C11H18N6OS/c1-18-6-4-13-9-8-7-14-17(5-3-12)10(8)16-11(15-9)19-2/h7H,3-6,12H2,1-2H3,(H,13,15,16)
InChIKey
STERFPAQADXELL-UHFFFAOYSA-N
Synonyms
1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
C11H18N6OS
1-(2-aminoethyl)-N-(2-methoxyethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
F2135-0854
1-(2-aminoethyl)-N-(2-methoxyethyl)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
76.52
TPSA
90.88
LogP / Solubility
WLOGP
0.57
MLOGP
0.51
XLogP3
0.2
Consensus LogP
0.43
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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