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

C33H29F4N7O5 — CID 90431813

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

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 90431813) has the molecular formula C33H29F4N7O5 and a molecular weight of 679.63 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• PubChem CID: 90431813
• Molecular Formula: C33H29F4N7O5
• Molecular Weight: 679.63 g/mol
• Exact Mass: 679.22
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• SMILES: Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(COCCOCCO)c2c(=O)n1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C33H29F4N7O5/c34-22-12-21(13-23(46)14-22)29-28-30(38)39-18-40-31(28)44(42-29)16-26-41-25-7-3-5-20(17-49-11-10-48-9-8-45)27(25)32(47)43(26)15-19-4-1-2-6-24(19)33(35,36)37/h1-7,12-14,18,45-46H,8-11,15-17H2,(H2,38,39,40)
• InChIKey: MSIVJTCTCAGAQT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 163.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 90431813) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2cccc(COCCOCCO)c2c(=O)n1Cc1ccccc1C(F)(F)F.

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

The InChIKey is MSIVJTCTCAGAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N7O5/c34-22-12-21(13-23(46)14-22)29-28-30(38)39-18-40-31(28)44(42-29)16-26-41-25-7-3-5-20(17-49-11-10-48-9-8-45)27(25)32(47)43(26)15-19-4-1-2-6-24(19)33(35,36)37/h1-7,12-14,18,45-46H,8-11,15-17H2,(H2,38,39,40).

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

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 679.63 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-hydroxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 90431813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).