2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C119H92N32O4 — CID 159696933

About 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 159696933) has the molecular formula C119H92N32O4 and a molecular weight of 2034.26 g/mol. Its IUPAC name is 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• PubChem CID: 159696933
• Molecular Formula: C119H92N32O4
• Molecular Weight: 2034.26 g/mol
• Exact Mass: 2032.80
• IUPAC Name: 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3ccc4ncccc4c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#Cc3ccccc3N)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#Cc3ccccn3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#Cc3cccnc3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
• InChI: InChI=1S/C31H24N8O.C30H24N8O.2C29H22N8O/c1-18-7-3-4-11-24(18)39-25(36-23-10-5-8-19(2)26(23)31(39)40)16-38-30-27(29(32)34-17-35-30)28(37-38)21-12-13-22-20(15-21)9-6-14-33-22;1-18-8-3-6-13-24(18)38-25(35-22-12-7-9-19(2)26(22)30(38)39)16-37-29-27(28(32)33-17-34-29)23(36-37)15-14-20-10-4-5-11-21(20)31;1-18-7-3-4-11-23(18)37-24(34-21-10-5-8-19(2)25(21)29(37)38)16-36-28-26(27(30)32-17-33-28)22(35-36)13-12-20-9-6-14-31-15-20;1-18-8-3-4-12-23(18)37-24(34-21-11-7-9-19(2)25(21)29(37)38)16-36-28-26(27(30)32-17-33-28)22(35-36)14-13-20-10-5-6-15-31-20/h3-15,17H,16H2,1-2H3,(H2,32,34,35);3-13,17H,16,31H2,1-2H3,(H2,32,33,34);3-11,14-15,17H,16H2,1-2H3,(H2,30,32,33);3-12,15,17H,16H2,1-2H3,(H2,30,32,33)
• InChIKey: MXCXXLDGXUNILU-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 482.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.26
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 159696933) is 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[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-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc4ncccc4c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#Cc3ccccc3N)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#Cc3ccccn3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#Cc3cccnc3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.

What is the InChIKey of 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

The InChIKey is MXCXXLDGXUNILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8O.C30H24N8O.2C29H22N8O/c1-18-7-3-4-11-24(18)39-25(36-23-10-5-8-19(2)26(23)31(39)40)16-38-30-27(29(32)34-17-35-30)28(37-38)21-12-13-22-20(15-21)9-6-14-33-22;1-18-8-3-6-13-24(18)38-25(35-22-12-7-9-19(2)26(22)30(38)39)16-37-29-27(28(32)33-17-34-29)23(36-37)15-14-20-10-4-5-11-21(20)31;1-18-7-3-4-11-23(18)37-24(34-21-10-5-8-19(2)25(21)29(37)38)16-36-28-26(27(30)32-17-33-28)22(35-36)13-12-20-9-6-14-31-15-20;1-18-8-3-4-12-23(18)37-24(34-21-11-7-9-19(2)25(21)29(37)38)16-36-28-26(27(30)32-17-33-28)22(35-36)14-13-20-10-5-6-15-31-20/h3-15,17H,16H2,1-2H3,(H2,32,34,35);3-13,17H,16,31H2,1-2H3,(H2,32,33,34);3-11,14-15,17H,16H2,1-2H3,(H2,30,32,33);3-12,15,17H,16H2,1-2H3,(H2,30,32,33).

What are the key properties of 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 2034.26 g/mol, XLogP of 15.88, 13 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-[2-(2-aminophenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-2-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[[4-amino-3-(2-pyridin-3-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one;2-[(4-amino-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 159696933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).