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

C25H18ClN7O2S — CID 58158238

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 58158238) has the molecular formula C25H18ClN7O2S and a molecular weight of 515.99 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158238
• Molecular Formula: C25H18ClN7O2S
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.09
• IUPAC Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
• InChI: InChI=1S/C25H18ClN7O2S/c1-13-11-36-24-19(13)25(35)33(17-8-3-2-7-16(17)26)18(30-24)10-32-23-20(22(27)28-12-29-23)21(31-32)14-5-4-6-15(34)9-14/h2-9,11-12,34H,10H2,1H3,(H2,27,28,29)
• InChIKey: PJDIGLZHCGLYPK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 58158238) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12.

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

The InChIKey is PJDIGLZHCGLYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN7O2S/c1-13-11-36-24-19(13)25(35)33(17-8-3-2-7-16(17)26)18(30-24)10-32-23-20(22(27)28-12-29-23)21(31-32)14-5-4-6-15(34)9-14/h2-9,11-12,34H,10H2,1H3,(H2,27,28,29).

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 515.99 g/mol, XLogP of 4.55, 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-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).