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

C35H32FN7O5 — CID 52914097

About 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one (PubChem CID 52914097) has the molecular formula C35H32FN7O5 and a molecular weight of 649.68 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one
• PubChem CID: 52914097
• Molecular Formula: C35H32FN7O5
• Molecular Weight: 649.68 g/mol
• Exact Mass: 649.24
• IUPAC Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one
• SMILES: COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3ccccc3F)c(=O)c12
• InChI: InChI=1S/C35H32FN7O5/c1-46-15-16-48-18-17-47-14-6-10-23-8-5-13-28-30(23)35(45)42(20-25-7-2-3-12-27(25)36)29(40-28)21-43-34-31(33(37)38-22-39-34)32(41-43)24-9-4-11-26(44)19-24/h2-5,7-9,11-13,19,22,44H,14-18,20-21H2,1H3,(H2,37,38,39)
• InChIKey: KKFFLLPTNWZVPK-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one (CID 52914097) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one is COCCOCCOCC#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3ccccc3F)c(=O)c12.

What is the InChIKey of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one?

The InChIKey is KKFFLLPTNWZVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN7O5/c1-46-15-16-48-18-17-47-14-6-10-23-8-5-13-28-30(23)35(45)42(20-25-7-2-3-12-27(25)36)29(40-28)21-43-34-31(33(37)38-22-39-34)32(41-43)24-9-4-11-26(44)19-24/h2-5,7-9,11-13,19,22,44H,14-18,20-21H2,1H3,(H2,37,38,39).

What are the key properties of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one?

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one has a molecular weight of 649.68 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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]-3-[(2-fluorophenyl)methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]quinazolin-4-one is sourced from PubChem (CID 52914097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).