3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

C20H19N5OS — CID 68953113

IUPAC3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(-c3ccccc3SC)nc3n[nH]c(N)c3c2=O)cc1
InChIInChI=1S/C20H19N5OS/c1-3-12-8-10-13(11-9-12)25-19(14-6-4-5-7-15(14)27-2)22-18-16(20(25)26)17(21)23-24-18/h4-11H,3H2,1-2H3,(H3,21,23,24)
InChIKeyJKICMQBQKRISMO-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.64
Rot. Bonds4

About 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 68953113) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID68953113
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(-c3ccccc3SC)nc3n[nH]c(N)c3c2=O)cc1
InChIInChI=1S/C20H19N5OS/c1-3-12-8-10-13(11-9-12)25-19(14-6-4-5-7-15(14)27-2)22-18-16(20(25)26)17(21)23-24-18/h4-11H,3H2,1-2H3,(H3,21,23,24)
InChIKeyJKICMQBQKRISMO-UHFFFAOYSA-N
XLogP3.64
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 68953113) is 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is CCc1ccc(-n2c(-c3ccccc3SC)nc3n[nH]c(N)c3c2=O)cc1.
What is the InChIKey of 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is JKICMQBQKRISMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-3-12-8-10-13(11-9-12)25-19(14-6-4-5-7-15(14)27-2)22-18-16(20(25)26)17(21)23-24-18/h4-11H,3H2,1-2H3,(H3,21,23,24).
What are the key properties of 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 68953113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).