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

C26H17F4N7O2S — CID 58158253

About 2-[[4-amino-3-(3-fluoro-5-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-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 58158253) has the molecular formula C26H17F4N7O2S and a molecular weight of 567.53 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-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-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158253
• Molecular Formula: C26H17F4N7O2S
• Molecular Weight: 567.53 g/mol
• Exact Mass: 567.11
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-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(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O
• InChI: InChI=1S/C26H17F4N7O2S/c1-12-4-2-3-5-17(12)37-18(34-24-19(25(37)39)16(10-40-24)26(28,29)30)9-36-23-20(22(31)32-11-33-23)21(35-36)13-6-14(27)8-15(38)7-13/h2-8,10-11,38H,9H2,1H3,(H2,31,32,33)
• InChIKey: ZFHYHKOEMAJPOJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one (CID 58158253) is 2-[[4-amino-3-(3-fluoro-5-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-fluoro-5-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-fluoro-5-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(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O.

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

The InChIKey is ZFHYHKOEMAJPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N7O2S/c1-12-4-2-3-5-17(12)37-18(34-24-19(25(37)39)16(10-40-24)26(28,29)30)9-36-23-20(22(31)32-11-33-23)21(35-36)13-6-14(27)8-15(38)7-13/h2-8,10-11,38H,9H2,1H3,(H2,31,32,33).

What are the key properties of 2-[[4-amino-3-(3-fluoro-5-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-fluoro-5-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 567.53 g/mol, XLogP of 5.06, 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-fluoro-5-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 58158253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).