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

C25H19FN8O2S — CID 58158179

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

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 58158179) has the molecular formula C25H19FN8O2S and a molecular weight of 514.55 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-(3-methyl-2-pyridinyl)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]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158179
• Molecular Formula: C25H19FN8O2S
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1cccnc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C25H19FN8O2S/c1-12-4-3-5-28-22(12)34-17(31-24-18(25(34)36)13(2)10-37-24)9-33-23-19(21(27)29-11-30-23)20(32-33)14-6-15(26)8-16(35)7-14/h3-8,10-11,35H,9H2,1-2H3,(H2,27,29,30)
• InChIKey: CYLULZMKOHFTBH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 137.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(3-methyl-2-pyridinyl)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]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one (CID 58158179) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(3-methyl-2-pyridinyl)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]-5-methyl-3-(3-methyl-2-pyridinyl)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]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one is Cc1cccnc1-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]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is CYLULZMKOHFTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8O2S/c1-12-4-3-5-28-22(12)34-17(31-24-18(25(34)36)13(2)10-37-24)9-33-23-19(21(27)29-11-30-23)20(32-33)14-6-15(26)8-16(35)7-14/h3-8,10-11,35H,9H2,1-2H3,(H2,27,29,30).

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-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one?

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 514.55 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 11 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-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).