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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Related Compounds

1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one
CID 53050310
N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050473
1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050444
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
1-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050362
6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050402
3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 53209590
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53050629
3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 53209595
N-(3-chlorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050572
1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrazolo[4,5-d]pyrimidin-7-one
CID 53206525
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53050618

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).