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

C26H21N7O3S — CID 58158360

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

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 58158360) has the molecular formula C26H21N7O3S and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 58158360
• Molecular Formula: C26H21N7O3S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.14
• IUPAC Name: 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C26H21N7O3S/c1-14-12-37-25-20(14)26(35)33(17-8-3-4-9-18(17)36-2)19(30-25)11-32-24-21(23(27)28-13-29-24)22(31-32)15-6-5-7-16(34)10-15/h3-10,12-13,34H,11H2,1-2H3,(H2,27,28,29)
• InChIKey: QRMOGQZKDDAQDK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 133.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methoxyphenyl)-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 58158360) is 2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is COc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O.

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

The InChIKey is QRMOGQZKDDAQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3S/c1-14-12-37-25-20(14)26(35)33(17-8-3-4-9-18(17)36-2)19(30-25)11-32-24-21(23(27)28-13-29-24)22(31-32)15-6-5-7-16(34)10-15/h3-10,12-13,34H,11H2,1-2H3,(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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 511.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 58158360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).