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

C27H20N8O3 — CID 52913651

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one (PubChem CID 52913651) has the molecular formula C27H20N8O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one
• PubChem CID: 52913651
• Molecular Formula: C27H20N8O3
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one
• SMILES: C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cc(C)on3)c(=O)c12
• InChI: InChI=1S/C27H20N8O3/c1-3-16-6-5-9-20-22(16)27(37)34(12-18-10-15(2)38-33-18)21(31-20)13-35-26-23(25(28)29-14-30-26)24(32-35)17-7-4-8-19(36)11-17/h1,4-11,14,36H,12-13H2,2H3,(H2,28,29,30)
• InChIKey: LQKMEMKXODEOBY-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 150.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one (CID 52913651) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one is C#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cc(C)on3)c(=O)c12.

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

The InChIKey is LQKMEMKXODEOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8O3/c1-3-16-6-5-9-20-22(16)27(37)34(12-18-10-15(2)38-33-18)21(31-20)13-35-26-23(25(28)29-14-30-26)24(32-35)17-7-4-8-19(36)11-17/h1,4-11,14,36H,12-13H2,2H3,(H2,28,29,30).

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one has a molecular weight of 504.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-ethynyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 52913651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).