2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C116H94F4N28O6 — CID 158668300

About 2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 158668300) has the molecular formula C116H94F4N28O6 and a molecular weight of 2052.21 g/mol. Its IUPAC name is 2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• PubChem CID: 158668300
• Molecular Formula: C116H94F4N28O6
• Molecular Weight: 2052.21 g/mol
• Exact Mass: 2050.78
• IUPAC Name: 2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• SMILES: Cc1cc(-c2nn(Cc3nc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)cc(C(F)(F)F)c1.Cc1ccccc1-n1c(Cn2nc(-c3ccc(CO)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#Cc3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
• InChI: InChI=1S/C30H24F3N7O.C30H23N7O2.C29H24FN7O2.C27H23N7O/c1-16-11-19(13-20(12-16)30(31,32)33)26-25-27(34)35-15-36-28(25)39(38-26)14-23-37-21-9-6-8-18(3)24(21)29(41)40(23)22-10-5-4-7-17(22)2;1-18-7-3-4-12-24(18)37-25(34-22-11-5-8-19(2)26(22)30(37)39)16-36-29-27(28(31)32-17-33-29)23(35-36)14-13-20-9-6-10-21(38)15-20;1-16-6-3-4-9-22(16)37-23(34-21-8-5-7-17(2)24(21)29(37)39)13-36-28-25(27(31)32-15-33-28)26(35-36)18-10-11-19(14-38)20(30)12-18;1-16-6-3-4-9-21(16)34-22(31-19-8-5-7-17(2)23(19)27(34)35)14-33-26-24(25(28)29-15-30-26)20(32-33)13-12-18-10-11-18/h4-13,15H,14H2,1-3H3,(H2,34,35,36);3-12,15,17,38H,16H2,1-2H3,(H2,31,32,33);3-12,15,38H,13-14H2,1-2H3,(H2,31,32,33);3-9,15,18H,10-11,14H2,1-2H3,(H2,28,29,30)
• InChIKey: IDQCRVIEFCWFSA-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 458.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 15
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.21
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 158668300) is 2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

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

The canonical SMILES for 2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1cc(-c2nn(Cc3nc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)cc(C(F)(F)F)c1.Cc1ccccc1-n1c(Cn2nc(-c3ccc(CO)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#Cc3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.

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

The InChIKey is IDQCRVIEFCWFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O.C30H23N7O2.C29H24FN7O2.C27H23N7O/c1-16-11-19(13-20(12-16)30(31,32)33)26-25-27(34)35-15-36-28(25)39(38-26)14-23-37-21-9-6-8-18(3)24(21)29(41)40(23)22-10-5-4-7-17(22)2;1-18-7-3-4-12-24(18)37-25(34-22-11-5-8-19(2)26(22)30(37)39)16-36-29-27(28(31)32-17-33-29)23(35-36)14-13-20-9-6-10-21(38)15-20;1-16-6-3-4-9-22(16)37-23(34-21-8-5-7-17(2)24(21)29(37)39)13-36-28-25(27(31)32-15-33-28)26(35-36)18-10-11-19(14-38)20(30)12-18;1-16-6-3-4-9-21(16)34-22(31-19-8-5-7-17(2)23(19)27(34)35)14-33-26-24(25(28)29-15-30-26)20(32-33)13-12-18-10-11-18/h4-13,15H,14H2,1-3H3,(H2,34,35,36);3-12,15,17,38H,16H2,1-2H3,(H2,31,32,33);3-12,15,38H,13-14H2,1-2H3,(H2,31,32,33);3-9,15,18H,10-11,14H2,1-2H3,(H2,28,29,30).

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

2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 2052.21 g/mol, XLogP of 17.25, 15 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-fluoro-4-(hydroxymethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[2-(3-hydroxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 158668300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).