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

C27H23N7O3S — CID 138659209

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

2-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 138659209) has the molecular formula C27H23N7O3S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 138659209
• Molecular Formula: C27H23N7O3S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: CNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2scc(C)c2c(=O)n1-c1ccccc1OC
• InChI: InChI=1S/C27H23N7O3S/c1-15-13-38-26-21(15)27(36)34(18-9-4-5-10-19(18)37-3)20(31-26)12-33-25-22(24(28-2)29-14-30-25)23(32-33)16-7-6-8-17(35)11-16/h4-11,13-14,35H,12H2,1-3H3,(H,28,29,30)
• InChIKey: AJBSNTJFCZDFSW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 119.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 138659209) is 2-[[3-(3-hydroxyphenyl)-4-(methylamino)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-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is CNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1nc2scc(C)c2c(=O)n1-c1ccccc1OC.

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

The InChIKey is AJBSNTJFCZDFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3S/c1-15-13-38-26-21(15)27(36)34(18-9-4-5-10-19(18)37-3)20(31-26)12-33-25-22(24(28-2)29-14-30-25)23(32-33)16-7-6-8-17(35)11-16/h4-11,13-14,35H,12H2,1-3H3,(H,28,29,30).

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

2-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 525.59 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-hydroxyphenyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138659209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).