2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C27H21ClN6O2S — CID 143832615

About 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 143832615) has the molecular formula C27H21ClN6O2S and a molecular weight of 529.03 g/mol. Its IUPAC name is 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 143832615
• Molecular Formula: C27H21ClN6O2S
• Molecular Weight: 529.03 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(Cl)c3)c3c(C)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C27H21ClN6O2S/c1-14-6-4-5-7-19(14)34-21(31-26-22(27(34)36)15(2)12-37-26)11-33-25-23(16(3)29-13-30-25)24(32-33)17-8-9-20(35)18(28)10-17/h4-10,12-13,35H,11H2,1-3H3
• InChIKey: XCCLHYCIURMFPN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.03
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 143832615) is 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(Cl)c3)c3c(C)ncnc32)nc2scc(C)c2c1=O.

What is the InChIKey of 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XCCLHYCIURMFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O2S/c1-14-6-4-5-7-19(14)34-21(31-26-22(27(34)36)15(2)12-37-26)11-33-25-23(16(3)29-13-30-25)24(32-33)17-8-9-20(35)18(28)10-17/h4-10,12-13,35H,11H2,1-3H3.

What are the key properties of 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 529.03 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-chloro-4-hydroxyphenyl)-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 143832615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).