1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

C23H23FN4O2S — CID 53050489

IUPAC1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(F)c3)n(Cc3ccccc3OC)c(=O)c21
InChIInChI=1S/C23H23FN4O2S/c1-4-28-21-20(15(2)26-28)25-23(31-14-16-8-7-10-18(24)12-16)27(22(21)29)13-17-9-5-6-11-19(17)30-3/h5-12H,4,13-14H2,1-3H3
InChIKeySCZCJCGIDAAFQK-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.41
Rot. Bonds7

About 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 53050489) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID53050489
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(F)c3)n(Cc3ccccc3OC)c(=O)c21
InChIInChI=1S/C23H23FN4O2S/c1-4-28-21-20(15(2)26-28)25-23(31-14-16-8-7-10-18(24)12-16)27(22(21)29)13-17-9-5-6-11-19(17)30-3/h5-12H,4,13-14H2,1-3H3
InChIKeySCZCJCGIDAAFQK-UHFFFAOYSA-N
XLogP4.41
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 53050489) is 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is CCn1nc(C)c2nc(SCc3cccc(F)c3)n(Cc3ccccc3OC)c(=O)c21.
What is the InChIKey of 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SCZCJCGIDAAFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-4-28-21-20(15(2)26-28)25-23(31-14-16-8-7-10-18(24)12-16)27(22(21)29)13-17-9-5-6-11-19(17)30-3/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 438.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53050489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).