[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid

C16H16BF3N6O3 — CID 162477352

About [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid

[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid (PubChem CID 162477352) has the molecular formula C16H16BF3N6O3 and a molecular weight of 408.15 g/mol. Its IUPAC name is [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid
• PubChem CID: 162477352
• Molecular Formula: C16H16BF3N6O3
• Molecular Weight: 408.15 g/mol
• Exact Mass: 408.13
• IUPAC Name: [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid
• SMILES: Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC1CC(B(O)O)C1
• InChI: InChI=1S/C16H16BF3N6O3/c18-16(19,20)9-1-2-22-11(5-9)29-15-12-13(21)23-7-24-14(12)26(25-15)6-8-3-10(4-8)17(27)28/h1-2,5,7-8,10,27-28H,3-4,6H2,(H2,21,23,24)
• InChIKey: QJUNMVZZUYRFQY-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 132.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.15
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid?

The IUPAC name of [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid (CID 162477352) is [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid.

What is the SMILES notation for [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid?

The canonical SMILES for [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid is Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC1CC(B(O)O)C1.

What is the InChIKey of [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid?

The InChIKey is QJUNMVZZUYRFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BF3N6O3/c18-16(19,20)9-1-2-22-11(5-9)29-15-12-13(21)23-7-24-14(12)26(25-15)6-8-3-10(4-8)17(27)28/h1-2,5,7-8,10,27-28H,3-4,6H2,(H2,21,23,24).

What are the key properties of [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid?

[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid has a molecular weight of 408.15 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid is sourced from PubChem (CID 162477352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).