3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol

C21H24N6O2 — CID 77050687

IUPAC3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol
SMILESCCOc1ccc2cc(-c3nn(CC(C)(C)CO)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C21H24N6O2/c1-4-29-16-8-6-13-9-14(5-7-15(13)25-16)18-17-19(22)23-12-24-20(17)27(26-18)10-21(2,3)11-28/h5-9,12,28H,4,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyYKKSGOHPTAWQIX-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.04
Rot. Bonds6

About 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol

3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol (PubChem CID 77050687) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol
PubChem CID77050687
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol
SMILESCCOc1ccc2cc(-c3nn(CC(C)(C)CO)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C21H24N6O2/c1-4-29-16-8-6-13-9-14(5-7-15(13)25-16)18-17-19(22)23-12-24-20(17)27(26-18)10-21(2,3)11-28/h5-9,12,28H,4,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyYKKSGOHPTAWQIX-UHFFFAOYSA-N
XLogP3.04
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol (CID 77050687) is 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol is CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c4ncnc(N)c34)ccc2n1.
What is the InChIKey of 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is YKKSGOHPTAWQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-4-29-16-8-6-13-9-14(5-7-15(13)25-16)18-17-19(22)23-12-24-20(17)27(26-18)10-21(2,3)11-28/h5-9,12,28H,4,10-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol?
3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 392.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(2-ethoxyquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 77050687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).