2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C32H26BrF4N7O2 — CID 90431771

About 2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 90431771) has the molecular formula C32H26BrF4N7O2 and a molecular weight of 696.50 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• PubChem CID: 90431771
• Molecular Formula: C32H26BrF4N7O2
• Molecular Weight: 696.50 g/mol
• Exact Mass: 695.13
• IUPAC Name: 2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• SMILES: CCCCOc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1
• InChI: InChI=1S/C32H26BrF4N7O2/c1-2-3-11-46-21-13-19(12-20(34)14-21)28-27-29(38)39-17-40-30(27)44(42-28)16-25-41-24-10-6-9-23(33)26(24)31(45)43(25)15-18-7-4-5-8-22(18)32(35,36)37/h4-10,12-14,17H,2-3,11,15-16H2,1H3,(H2,38,39,40)
• InChIKey: MIDPEKBBGYCCQE-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 113.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.50
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 90431771) is 2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

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

The canonical SMILES for 2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is CCCCOc1cc(F)cc(-c2nn(Cc3nc4cccc(Br)c4c(=O)n3Cc3ccccc3C(F)(F)F)c3ncnc(N)c23)c1.

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

The InChIKey is MIDPEKBBGYCCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF4N7O2/c1-2-3-11-46-21-13-19(12-20(34)14-21)28-27-29(38)39-17-40-30(27)44(42-28)16-25-41-24-10-6-9-23(33)26(24)31(45)43(25)15-18-7-4-5-8-22(18)32(35,36)37/h4-10,12-14,17H,2-3,11,15-16H2,1H3,(H2,38,39,40).

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

2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 696.50 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-butoxy-5-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-bromo-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 90431771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).