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

C26H18F3N7O2S — CID 58158284

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 58158284) has the molecular formula C26H18F3N7O2S and a molecular weight of 549.54 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158284
• Molecular Formula: C26H18F3N7O2S
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.12
• IUPAC Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12
• InChI: InChI=1S/C26H18F3N7O2S/c1-13-11-39-24-19(13)25(38)36(17-8-3-2-7-16(17)26(27,28)29)18(33-24)10-35-23-20(22(30)31-12-32-23)21(34-35)14-5-4-6-15(37)9-14/h2-9,11-12,37H,10H2,1H3,(H2,30,31,32)
• InChIKey: LCJMTOLDGRIMKO-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one (CID 58158284) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12.

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

The InChIKey is LCJMTOLDGRIMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N7O2S/c1-13-11-39-24-19(13)25(38)36(17-8-3-2-7-16(17)26(27,28)29)18(33-24)10-35-23-20(22(30)31-12-32-23)21(34-35)14-5-4-6-15(37)9-14/h2-9,11-12,37H,10H2,1H3,(H2,30,31,32).

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 549.54 g/mol, XLogP of 4.92, 4 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-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).