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

C34H31F4N7O5 — CID 90431692

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-methoxyethoxy)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-methoxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 90431692) has the molecular formula C34H31F4N7O5 and a molecular weight of 693.66 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-methoxyethoxy)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-methoxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• PubChem CID: 90431692
• Molecular Formula: C34H31F4N7O5
• Molecular Weight: 693.66 g/mol
• Exact Mass: 693.23
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• SMILES: COCCOCCOCc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(Cc3ccccc3C(F)(F)F)c(=O)c12
• InChI: InChI=1S/C34H31F4N7O5/c1-48-9-10-49-11-12-50-18-21-6-4-8-26-28(21)33(47)44(16-20-5-2-3-7-25(20)34(36,37)38)27(42-26)17-45-32-29(31(39)40-19-41-32)30(43-45)22-13-23(35)15-24(46)14-22/h2-8,13-15,19,46H,9-12,16-18H2,1H3,(H2,39,40,41)
• InChIKey: GUFFAXXKGHJNHK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.66
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
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-methoxyethoxy)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-methoxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 90431692) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is COCCOCCOCc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(Cc3ccccc3C(F)(F)F)c(=O)c12.

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

The InChIKey is GUFFAXXKGHJNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N7O5/c1-48-9-10-49-11-12-50-18-21-6-4-8-26-28(21)33(47)44(16-20-5-2-3-7-25(20)34(36,37)38)27(42-26)17-45-32-29(31(39)40-19-41-32)30(43-45)22-13-23(35)15-24(46)14-22/h2-8,13-15,19,46H,9-12,16-18H2,1H3,(H2,39,40,41).

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-methoxyethoxy)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-methoxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 693.66 g/mol, XLogP of 4.93, 13 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-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 90431692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).