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

C52H36F4N12O4S2 — CID 159695105

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

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 159695105) has the molecular formula C52H36F4N12O4S2 and a molecular weight of 1033.07 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 159695105
• Molecular Formula: C52H36F4N12O4S2
• Molecular Weight: 1033.07 g/mol
• Exact Mass: 1032.24
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1csc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ccnc43)n(-c3ccccc3F)c(=O)c12.Cc1csc2nc(Cn3nc(-c4ccc(F)c(O)c4)c4c(N)ccnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/2C26H18F2N6O2S/c1-13-12-37-25-21(13)26(36)34(19-5-3-2-4-17(19)28)20(31-25)11-33-24-22(18(29)6-7-30-24)23(32-33)14-8-15(27)10-16(35)9-14;1-13-12-37-25-21(13)26(36)34(18-5-3-2-4-15(18)27)20(31-25)11-33-24-22(17(29)8-9-30-24)23(32-33)14-6-7-16(28)19(35)10-14/h2*2-10,12,35H,11H2,1H3,(H2,29,30)
• InChIKey: MWXFXPJESCGXAK-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 223.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.07
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 159695105) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-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-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ccnc43)n(-c3ccccc3F)c(=O)c12.Cc1csc2nc(Cn3nc(-c4ccc(F)c(O)c4)c4c(N)ccnc43)n(-c3ccccc3F)c(=O)c12.

What is the InChIKey of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is MWXFXPJESCGXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H18F2N6O2S/c1-13-12-37-25-21(13)26(36)34(19-5-3-2-4-17(19)28)20(31-25)11-33-24-22(18(29)6-7-30-24)23(32-33)14-8-15(27)10-16(35)9-14;1-13-12-37-25-21(13)26(36)34(18-5-3-2-4-15(18)27)20(31-25)11-33-24-22(17(29)8-9-30-24)23(32-33)14-6-7-16(28)19(35)10-14/h2*2-10,12,35H,11H2,1H3,(H2,29,30).

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

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 1033.07 g/mol, XLogP of 9.56, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159695105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).