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

C25H17ClFN7O2S — CID 58158301

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

2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 58158301) has the molecular formula C25H17ClFN7O2S and a molecular weight of 533.98 g/mol. Its IUPAC name is 2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158301
• Molecular Formula: C25H17ClFN7O2S
• Molecular Weight: 533.98 g/mol
• Exact Mass: 533.08
• IUPAC Name: 2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1csc2nc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C25H17ClFN7O2S/c1-12-10-37-24-19(12)25(36)34(16-5-3-2-4-15(16)27)18(31-24)9-33-23-20(22(28)29-11-30-23)21(32-33)13-6-7-14(26)17(35)8-13/h2-8,10-11,35H,9H2,1H3,(H2,28,29,30)
• InChIKey: HLMXYZIMLHCMDB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.98
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 58158301) is 2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12.

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

The InChIKey is HLMXYZIMLHCMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN7O2S/c1-12-10-37-24-19(12)25(36)34(16-5-3-2-4-15(16)27)18(31-24)9-33-23-20(22(28)29-11-30-23)21(32-33)13-6-7-14(26)17(35)8-13/h2-8,10-11,35H,9H2,1H3,(H2,28,29,30).

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

2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 533.98 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).