2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C26H24N8O — CID 145494611

About 2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 145494611) has the molecular formula C26H24N8O and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[[4-amino-3-[2-(dimethylamino)ethynyl]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-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• PubChem CID: 145494611
• Molecular Formula: C26H24N8O
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.21
• IUPAC Name: 2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(C#CN(C)C)c3c(N)ncnc32)nc2cccc(C)c2c1=O
• InChI: InChI=1S/C26H24N8O/c1-16-8-5-6-11-20(16)34-21(30-18-10-7-9-17(2)22(18)26(34)35)14-33-25-23(24(27)28-15-29-25)19(31-33)12-13-32(3)4/h5-11,15H,14H2,1-4H3,(H2,27,28,29)
• InChIKey: QEXIMEDOEUMEGA-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[2-(dimethylamino)ethynyl]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-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 145494611) is 2-[[4-amino-3-[2-(dimethylamino)ethynyl]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-(dimethylamino)ethynyl]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-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(C#CN(C)C)c3c(N)ncnc32)nc2cccc(C)c2c1=O.

What is the InChIKey of 2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

The InChIKey is QEXIMEDOEUMEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O/c1-16-8-5-6-11-20(16)34-21(30-18-10-7-9-17(2)22(18)26(34)35)14-33-25-23(24(27)28-15-29-25)19(31-33)12-13-32(3)4/h5-11,15H,14H2,1-4H3,(H2,27,28,29).

What are the key properties of 2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 464.53 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-[2-(dimethylamino)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 145494611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).