2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid

C34H24BBrF5N7O5 — CID 159218676

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid (PubChem CID 159218676) has the molecular formula C34H24BBrF5N7O5 and a molecular weight of 796.32 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid
• PubChem CID: 159218676
• Molecular Formula: C34H24BBrF5N7O5
• Molecular Weight: 796.32 g/mol
• Exact Mass: 795.10
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid
• SMILES: Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F.OB(O)c1cc(O)cc(F)c1
• InChI: InChI=1S/C28H18BrF4N7O2.C6H6BFO3/c29-19-6-3-7-20-22(19)27(42)39(11-14-4-1-2-5-18(14)28(31,32)33)21(37-20)12-40-26-23(25(34)35-13-36-26)24(38-40)15-8-16(30)10-17(41)9-15;8-5-1-4(7(10)11)2-6(9)3-5/h1-10,13,41H,11-12H2,(H2,34,35,36);1-3,9-11H
• InChIKey: KRKHCEQYNVHXNQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 185.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.32
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid?

The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid (CID 159218676) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid.

What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid?

The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F.OB(O)c1cc(O)cc(F)c1.

What is the InChIKey of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid?

The InChIKey is KRKHCEQYNVHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrF4N7O2.C6H6BFO3/c29-19-6-3-7-20-22(19)27(42)39(11-14-4-1-2-5-18(14)28(31,32)33)21(37-20)12-40-26-23(25(34)35-13-36-26)24(38-40)15-8-16(30)10-17(41)9-15;8-5-1-4(7(10)11)2-6(9)3-5/h1-10,13,41H,11-12H2,(H2,34,35,36);1-3,9-11H.

What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid?

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid has a molecular weight of 796.32 g/mol, XLogP of 4.72, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid is sourced from PubChem (CID 159218676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).