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

C26H20ClN7O2S — CID 135979106

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

2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 135979106) has the molecular formula C26H20ClN7O2S and a molecular weight of 530.01 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 135979106
• Molecular Formula: C26H20ClN7O2S
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.11
• IUPAC Name: 2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[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(N)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C26H20ClN7O2S/c1-13-5-3-4-6-17(13)34-19(31-25-20(26(34)36)14(2)11-37-25)10-33-24-21(23(28)29-12-30-24)22(32-33)15-7-8-18(35)16(27)9-15/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30)
• InChIKey: HHYYMJVWQABQJW-UHFFFAOYSA-N
• XLogP: 4.86
• 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	530.01
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 135979106) is 2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[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-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[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(N)ncnc32)nc2scc(C)c2c1=O.

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

The InChIKey is HHYYMJVWQABQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN7O2S/c1-13-5-3-4-6-17(13)34-19(31-25-20(26(34)36)14(2)11-37-25)10-33-24-21(23(28)29-12-30-24)22(32-33)15-7-8-18(35)16(27)9-15/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30).

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

2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 530.01 g/mol, XLogP of 4.86, 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-chloro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135979106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).