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CAS 158001-32-2 3-Methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine molecular structure lightbox
CAS RN: 158001-32-2

3-Methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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Batchno.20250814 1g Out of stock 15 business days Inquiry
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158001-32-2 / 3-methyl-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-METHYL-6-(PYRIDIN-4-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE | 3-methyl-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine | SCHEMBL7312339

Standard CAS: 158001-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158001-32-2
Multi CAS
No
Molecular Formula
C11H10N6
Molecular Weight
226.240000
Exact Mass
226.096694
SMILES
CC1=C2C(=NC(=NC2=NN1)C3=CC=NC=C3)N
InChI
InChI=1S/C11H10N6/c1-6-8-9(12)14-10(15-11(8)17-16-6)7-2-4-13-5-3-7/h2-5H,1H3,(H3,12,14,15,16,17)
InChIKey
VYCKPCRFRSNUMN-UHFFFAOYSA-N
Synonyms
3-METHYL-6-(PYRIDIN-4-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE 3-methyl-6-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine SCHEMBL7312339 SCHEMBL7312345 3-methyl-6-(4-pyridyl)-pyrazolo[3,4-d]pyrimidin-4-amine

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
64.06
TPSA
93.37

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
0.8
Consensus LogP
1.09
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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