4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine

C13H11ClN4OS — CID 150578774

IUPAC4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
SMILESCOc1cccc(-n2cc3c(Cl)nc(SC)nc3n2)c1
InChIInChI=1S/C13H11ClN4OS/c1-19-9-5-3-4-8(6-9)18-7-10-11(14)15-13(20-2)16-12(10)17-18/h3-7H,1-2H3
InChIKeyINJNNGZIUZLTBF-UHFFFAOYSA-N
MW306.78 g/mol
LogP3.20
Rot. Bonds3

About 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine

4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine (PubChem CID 150578774) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
PubChem CID150578774
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
SMILESCOc1cccc(-n2cc3c(Cl)nc(SC)nc3n2)c1
InChIInChI=1S/C13H11ClN4OS/c1-19-9-5-3-4-8(6-9)18-7-10-11(14)15-13(20-2)16-12(10)17-18/h3-7H,1-2H3
InChIKeyINJNNGZIUZLTBF-UHFFFAOYSA-N
XLogP3.20
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 133108737
4,6-dichloro-5-methoxy-2-methylsulfanylpyrimidine
CID 15003627
4-(3-methoxyphenyl)-6-methylsulfanyl-2-phenylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807540
4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline
CID 91119672
4-(4-methoxyphenoxy)-1-(3-methoxyphenyl)pyrazole
CID 117229524
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42807541
1-(3-methoxyphenyl)-4-methylpyrazole-3-carbaldehyde
CID 86662721
3-ethyl-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 82295157
4-chloro-6,7-dimethoxy-2-methylsulfanylquinazoline
CID 114693063
3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde
CID 165473214
4,6-dichloro-2-[(3-methoxyphenyl)methyl]-5-phenoxypyrimidine
CID 18938913
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine (CID 150578774) is 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine is COc1cccc(-n2cc3c(Cl)nc(SC)nc3n2)c1.
What is the InChIKey of 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The InChIKey is INJNNGZIUZLTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c1-19-9-5-3-4-8(6-9)18-7-10-11(14)15-13(20-2)16-12(10)17-18/h3-7H,1-2H3.
What are the key properties of 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine?
4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine has a molecular weight of 306.78 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).