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1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one

C24H26N4O2S — CID 53050444

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccc(OC)cc3)c(=O)c21
InChIInChI=1S/C24H26N4O2S/c1-5-28-22-21(17(3)26-28)25-24(31-15-19-8-6-7-16(2)13-19)27(23(22)29)14-18-9-11-20(30-4)12-10-18/h6-13H,5,14-15H2,1-4H3
InChIKeyQICILNGAYAPQPT-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.58
Rot. Bonds7

About 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one

1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 53050444) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID53050444
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccc(OC)cc3)c(=O)c21
InChIInChI=1S/C24H26N4O2S/c1-5-28-22-21(17(3)26-28)25-24(31-15-19-8-6-7-16(2)13-19)27(23(22)29)14-18-9-11-20(30-4)12-10-18/h6-13H,5,14-15H2,1-4H3
InChIKeyQICILNGAYAPQPT-UHFFFAOYSA-N
XLogP4.58
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one (CID 53050444) is 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one is CCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccc(OC)cc3)c(=O)c21.
What is the InChIKey of 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QICILNGAYAPQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-5-28-22-21(17(3)26-28)25-24(31-15-19-8-6-7-16(2)13-19)27(23(22)29)14-18-9-11-20(30-4)12-10-18/h6-13H,5,14-15H2,1-4H3.
What are the key properties of 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one?
1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 434.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53050444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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