2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

C32H24F3N7O3 — CID 52913764

About 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 52913764) has the molecular formula C32H24F3N7O3 and a molecular weight of 611.58 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• PubChem CID: 52913764
• Molecular Formula: C32H24F3N7O3
• Molecular Weight: 611.58 g/mol
• Exact Mass: 611.19
• IUPAC Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• SMILES: COCC#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(C(F)(F)F)c3)c(=O)c12
• InChI: InChI=1S/C32H24F3N7O3/c1-45-13-5-9-20-7-4-12-24-26(20)31(44)41(16-19-6-2-10-22(14-19)32(33,34)35)25(39-24)17-42-30-27(29(36)37-18-38-30)28(40-42)21-8-3-11-23(43)15-21/h2-4,6-8,10-12,14-15,18,43H,13,16-17H2,1H3,(H2,36,37,38)
• InChIKey: WZVLLCCQFGLPMC-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 133.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 52913764) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]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-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is COCC#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3cccc(C(F)(F)F)c3)c(=O)c12.

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

The InChIKey is WZVLLCCQFGLPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N7O3/c1-45-13-5-9-20-7-4-12-24-26(20)31(44)41(16-19-6-2-10-22(14-19)32(33,34)35)25(39-24)17-42-30-27(29(36)37-18-38-30)28(40-42)21-8-3-11-23(43)15-21/h2-4,6-8,10-12,14-15,18,43H,13,16-17H2,1H3,(H2,36,37,38).

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 611.58 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3-methoxyprop-1-ynyl)-3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 52913764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).