2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid

C17H21BN4O2 — CID 90937553

IUPAC2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid
SMILESCC(C)C(C)(C)OB(O)c1ccc(-n2ncc3cncnc32)cc1
InChIInChI=1S/C17H21BN4O2/c1-12(2)17(3,4)24-18(23)14-5-7-15(8-6-14)22-16-13(10-21-22)9-19-11-20-16/h5-12,23H,1-4H3
InChIKeyRTFNJHMRLVHHMV-UHFFFAOYSA-N
MW324.19 g/mol
LogP1.95
Rot. Bonds5

About 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid

2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid (PubChem CID 90937553) has the molecular formula C17H21BN4O2 and a molecular weight of 324.19 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid.

Molecular Properties

Compound Name2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid
PubChem CID90937553
Molecular FormulaC17H21BN4O2
Molecular Weight324.19 g/mol
Exact Mass324.18
IUPAC Name2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid
SMILESCC(C)C(C)(C)OB(O)c1ccc(-n2ncc3cncnc32)cc1
InChIInChI=1S/C17H21BN4O2/c1-12(2)17(3,4)24-18(23)14-5-7-15(8-6-14)22-16-13(10-21-22)9-19-11-20-16/h5-12,23H,1-4H3
InChIKeyRTFNJHMRLVHHMV-UHFFFAOYSA-N
XLogP1.95
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid 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 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid?
The IUPAC name of 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid (CID 90937553) is 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid.
What is the SMILES notation for 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid?
The canonical SMILES for 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid is CC(C)C(C)(C)OB(O)c1ccc(-n2ncc3cncnc32)cc1.
What is the InChIKey of 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid?
The InChIKey is RTFNJHMRLVHHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN4O2/c1-12(2)17(3,4)24-18(23)14-5-7-15(8-6-14)22-16-13(10-21-22)9-19-11-20-16/h5-12,23H,1-4H3.
What are the key properties of 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid?
2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid has a molecular weight of 324.19 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-yloxy-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenyl)borinic acid is sourced from PubChem (CID 90937553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).