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

C26H18F3N7O2S — CID 58158329

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 58158329) 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]-3-(2-methylphenyl)-5-(trifluoromethyl)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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158329
• 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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O
• InChI: InChI=1S/C26H18F3N7O2S/c1-13-5-2-3-8-17(13)36-18(33-24-19(25(36)38)16(11-39-24)26(27,28)29)10-35-23-20(22(30)31-12-32-23)21(34-35)14-6-4-7-15(37)9-14/h2-9,11-12,37H,10H2,1H3,(H2,30,31,32)
• InChIKey: QUUWFIJNVPVNTH-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]-3-(2-methylphenyl)-5-(trifluoromethyl)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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one (CID 58158329) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)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]-3-(2-methylphenyl)-5-(trifluoromethyl)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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O.

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

The InChIKey is QUUWFIJNVPVNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N7O2S/c1-13-5-2-3-8-17(13)36-18(33-24-19(25(36)38)16(11-39-24)26(27,28)29)10-35-23-20(22(30)31-12-32-23)21(34-35)14-6-4-7-15(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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).