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

C26H20FN7O3S — CID 58158356

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 58158356) has the molecular formula C26H20FN7O3S and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158356
• Molecular Formula: C26H20FN7O3S
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.13
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C26H20FN7O3S/c1-13-11-38-25-20(13)26(36)34(17-5-3-4-6-18(17)37-2)19(31-25)10-33-24-21(23(28)29-12-30-24)22(32-33)14-7-15(27)9-16(35)8-14/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30)
• InChIKey: WJCSDWDMJGDKMY-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 133.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.05
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]-3-(2-methoxyphenyl)-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 58158356) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is COc1ccccc1-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is WJCSDWDMJGDKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O3S/c1-13-11-38-25-20(13)26(36)34(17-5-3-4-6-18(17)37-2)19(31-25)10-33-24-21(23(28)29-12-30-24)22(32-33)14-7-15(27)9-16(35)8-14/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30).

What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 529.56 g/mol, XLogP of 4.05, 5 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]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).