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

C23H17FN6O2S — CID 161206565

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

2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 161206565) has the molecular formula C23H17FN6O2S and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyprop-1-ynyl)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-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 161206565
• Molecular Formula: C23H17FN6O2S
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.11
• IUPAC Name: 2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1csc2nc(Cn3nc(C#CCO)c4c(N)ccnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C23H17FN6O2S/c1-13-12-33-22-19(13)23(32)30(17-7-3-2-5-14(17)24)18(27-22)11-29-21-20(15(25)8-9-26-21)16(28-29)6-4-10-31/h2-3,5,7-9,12,31H,10-11H2,1H3,(H2,25,26)
• InChIKey: YEVSICCBLDTEOR-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 111.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-hydroxyprop-1-ynyl)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-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 161206565) is 2-[[4-amino-3-(3-hydroxyprop-1-ynyl)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-hydroxyprop-1-ynyl)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-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(C#CCO)c4c(N)ccnc43)n(-c3ccccc3F)c(=O)c12.

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

The InChIKey is YEVSICCBLDTEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2S/c1-13-12-33-22-19(13)23(32)30(17-7-3-2-5-14(17)24)18(27-22)11-29-21-20(15(25)8-9-26-21)16(28-29)6-4-10-31/h2-3,5,7-9,12,31H,10-11H2,1H3,(H2,25,26).

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

2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 460.49 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 161206565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).