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

C26H18ClFN6O2S — CID 159048297

About 2-[[4-amino-3-(3-chloro-4-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-chloro-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 159048297) has the molecular formula C26H18ClFN6O2S and a molecular weight of 532.99 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-chloro-4-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-chloro-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 159048297
• Molecular Formula: C26H18ClFN6O2S
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.09
• IUPAC Name: 2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1csc2nc(Cn3nc(-c4ccc(O)c(Cl)c4)c4c(N)ccnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C26H18ClFN6O2S/c1-13-12-37-25-21(13)26(36)34(18-5-3-2-4-16(18)28)20(31-25)11-33-24-22(17(29)8-9-30-24)23(32-33)14-6-7-19(35)15(27)10-14/h2-10,12,35H,11H2,1H3,(H2,29,30)
• InChIKey: ISORVTBEIRRMGK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 111.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-chloro-4-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-chloro-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 159048297) is 2-[[4-amino-3-(3-chloro-4-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-chloro-4-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-chloro-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(-c4ccc(O)c(Cl)c4)c4c(N)ccnc43)n(-c3ccccc3F)c(=O)c12.

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

The InChIKey is ISORVTBEIRRMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O2S/c1-13-12-37-25-21(13)26(36)34(18-5-3-2-4-16(18)28)20(31-25)11-33-24-22(17(29)8-9-30-24)23(32-33)14-6-7-19(35)15(27)10-14/h2-10,12,35H,11H2,1H3,(H2,29,30).

What are the key properties of 2-[[4-amino-3-(3-chloro-4-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-chloro-4-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 532.99 g/mol, XLogP of 5.30, 4 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-chloro-4-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 159048297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).