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

C27H22FN7O2S — CID 58158277

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 58158277) has the molecular formula C27H22FN7O2S and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-ethylphenyl)-5-methylthieno[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-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158277
• Molecular Formula: C27H22FN7O2S
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.15
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: CCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C27H22FN7O2S/c1-3-15-6-4-5-7-19(15)35-20(32-26-21(27(35)37)14(2)12-38-26)11-34-25-22(24(29)30-13-31-25)23(33-34)16-8-17(28)10-18(36)9-16/h4-10,12-13,36H,3,11H2,1-2H3,(H2,29,30,31)
• InChIKey: SJWFRXARUJFRSR-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	4.60
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-ethylphenyl)-5-methylthieno[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-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 58158277) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-ethylphenyl)-5-methylthieno[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-ethylphenyl)-5-methylthieno[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-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is CCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)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-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is SJWFRXARUJFRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2S/c1-3-15-6-4-5-7-19(15)35-20(32-26-21(27(35)37)14(2)12-38-26)11-34-25-22(24(29)30-13-31-25)23(33-34)16-8-17(28)10-18(36)9-16/h4-10,12-13,36H,3,11H2,1-2H3,(H2,29,30,31).

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

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 527.59 g/mol, XLogP of 4.60, 5 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-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).