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

C25H17ClN6O2S — CID 143832717

IUPAC3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(Cn3nc(-c4cccc(O)c4)c4cncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C25H17ClN6O2S/c1-14-12-35-24-21(14)25(34)32(19-8-3-2-7-18(19)26)20(29-24)11-31-23-17(10-27-13-28-23)22(30-31)15-5-4-6-16(33)9-15/h2-10,12-13,33H,11H2,1H3
InChIKeyBKXFASSESQVMIS-UHFFFAOYSA-N
MW500.97 g/mol
LogP4.97
Rot. Bonds4

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

3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 143832717) has the molecular formula C25H17ClN6O2S and a molecular weight of 500.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID143832717
Molecular FormulaC25H17ClN6O2S
Molecular Weight500.97 g/mol
Exact Mass500.08
IUPAC Name3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(Cn3nc(-c4cccc(O)c4)c4cncnc43)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C25H17ClN6O2S/c1-14-12-35-24-21(14)25(34)32(19-8-3-2-7-18(19)26)20(29-24)11-31-23-17(10-27-13-28-23)22(30-31)15-5-4-6-16(33)9-15/h2-10,12-13,33H,11H2,1H3
InChIKeyBKXFASSESQVMIS-UHFFFAOYSA-N
XLogP4.97
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-((4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylthieno[2,3-d]pyrimidin-4(3H)-one
CID 58158259
3-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-chlorophenyl)-8-methylisoquinolin-1-one
CID 58008952
6-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-methyl-5-(2-methylphenyl)-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 58158173
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 58158176
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one
CID 58158179
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 58158207
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 58158232
7-[[4-Amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
CID 58158250
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
CID 58158253
2-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 58158266
2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-ethylphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 58158277
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 58158284

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one (CID 143832717) is 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4cncnc43)n(-c3ccccc3Cl)c(=O)c12.
What is the InChIKey of 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BKXFASSESQVMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN6O2S/c1-14-12-35-24-21(14)25(34)32(19-8-3-2-7-18(19)26)20(29-24)11-31-23-17(10-27-13-28-23)22(30-31)15-5-4-6-16(33)9-15/h2-10,12-13,33H,11H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one?
3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 500.97 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[[3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 143832717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).