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CAS 1105197-87-2 1-(2-aminoethyl)-6-(ethylthio)-N-isobutyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine molecular structure lightbox
CAS RN: 1105197-87-2

1-(2-aminoethyl)-6-(ethylthio)-N-isobutyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 100mg / 250mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1105197-87-2
  • Purity/Analytical Methods: >99.0%
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1105197-87-2 / 1-(2-aminoethyl)-6-ethylsulfanyl-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(2-aminoethyl)-6-(ethylthio)-N-isobutyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C13H22N6S | 1-(2-aminoethyl)-6-ethylsulfanyl-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

Standard CAS: 1105197-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1105197-87-2
Multi CAS
No
Molecular Formula
C13H22N6S
Molecular Weight
294.420000
Exact Mass
294.162666
SMILES
CCSC1=NC(=C2C=NN(C2=N1)CCN)NCC(C)C
InChI
InChI=1S/C13H22N6S/c1-4-20-13-17-11(15-7-9(2)3)10-8-16-19(6-5-14)12(10)18-13/h8-9H,4-7,14H2,1-3H3,(H,15,17,18)
InChIKey
KDVCHLVODCPKQI-UHFFFAOYSA-N
Synonyms
1-(2-aminoethyl)-6-(ethylthio)-N-isobutyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine C13H22N6S 1-(2-aminoethyl)-6-ethylsulfanyl-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine F2135-0862 1-(2-aminoethyl)-6-(ethylsulfanyl)-N-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
84.1
TPSA
81.65

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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