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

C29H21F4N7O2 — CID 90444032

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-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-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 90444032) has the molecular formula C29H21F4N7O2 and a molecular weight of 575.53 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-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-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• PubChem CID: 90444032
• Molecular Formula: C29H21F4N7O2
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.17
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
• SMILES: Cc1cccc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(Cc3ccccc3C(F)(F)F)c(=O)c12
• InChI: InChI=1S/C29H21F4N7O2/c1-15-5-4-8-21-23(15)28(42)39(12-16-6-2-3-7-20(16)29(31,32)33)22(37-21)13-40-27-24(26(34)35-14-36-27)25(38-40)17-9-18(30)11-19(41)10-17/h2-11,14,41H,12-13H2,1H3,(H2,34,35,36)
• InChIKey: POACMKYNRJBEEL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methyl-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-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 90444032) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-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-methyl-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-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is Cc1cccc2nc(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-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?

The InChIKey is POACMKYNRJBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N7O2/c1-15-5-4-8-21-23(15)28(42)39(12-16-6-2-3-7-20(16)29(31,32)33)22(37-21)13-40-27-24(26(34)35-14-36-27)25(38-40)17-9-18(30)11-19(41)10-17/h2-11,14,41H,12-13H2,1H3,(H2,34,35,36).

What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-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-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 575.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 90444032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).