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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne

C72H63BrF8N14O10 — CID 158403617

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne (PubChem CID 158403617) has the molecular formula C72H63BrF8N14O10 and a molecular weight of 1516.27 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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne.

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne
• PubChem CID: 158403617
• Molecular Formula: C72H63BrF8N14O10
• Molecular Weight: 1516.27 g/mol
• Exact Mass: 1514.39
• 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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne
• SMILES: C#CCOCCOCCOC.COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(Cc3ccccc3C(F)(F)F)c(=O)c12.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C36H31F4N7O5.C28H18BrF4N7O2.C8H14O3/c1-50-12-13-52-15-14-51-11-5-8-22-7-4-10-28-30(22)35(49)46(19-23-6-2-3-9-27(23)36(38,39)40)29(44-28)20-47-34-31(33(41)42-21-43-34)32(45-47)24-16-25(37)18-26(48)17-24;29-19-6-3-7-20-22(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;1-3-4-10-7-8-11-6-5-9-2/h2-4,6-7,9-10,16-18,21,48H,11-15,19-20H2,1H3,(H2,41,42,43);1-10,13,41H,11-12H2,(H2,34,35,36);1H,4-8H2,2H3
• InChIKey: GYKFVCADALOCKF-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 304.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.27
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne?

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne (CID 158403617) 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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne.

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne?

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne is C#CCOCCOCCOC.COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(Cc3ccccc3C(F)(F)F)c(=O)c12.Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(Br)c2c(=O)n1Cc1ccccc1C(F)(F)F.

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne?

The InChIKey is GYKFVCADALOCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F4N7O5.C28H18BrF4N7O2.C8H14O3/c1-50-12-13-52-15-14-51-11-5-8-22-7-4-10-28-30(22)35(49)46(19-23-6-2-3-9-27(23)36(38,39)40)29(44-28)20-47-34-31(33(41)42-21-43-34)32(45-47)24-16-25(37)18-26(48)17-24;29-19-6-3-7-20-22(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;1-3-4-10-7-8-11-6-5-9-2/h2-4,6-7,9-10,16-18,21,48H,11-15,19-20H2,1H3,(H2,41,42,43);1-10,13,41H,11-12H2,(H2,34,35,36);1H,4-8H2,2H3.

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne?

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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne has a molecular weight of 1516.27 g/mol, XLogP of 10.58, 24 rotatable bonds, 4 hydrogen bond donors, and 24 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;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one;3-[2-(2-methoxyethoxy)ethoxy]prop-1-yne is sourced from PubChem (CID 158403617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).