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

C20H17FN4O2S — CID 139413694

IUPAC6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cccc(F)c3)nc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C20H17FN4O2S/c1-24-18-17(11-22-24)19(26)25(15-6-8-16(27-2)9-7-15)20(23-18)28-12-13-4-3-5-14(21)10-13/h3-11H,12H2,1-2H3
InChIKeyCYFVHDRSKPOKLU-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.56
Rot. Bonds5

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

6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 139413694) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID139413694
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCc3cccc(F)c3)nc3c(cnn3C)c2=O)cc1
InChIInChI=1S/C20H17FN4O2S/c1-24-18-17(11-22-24)19(26)25(15-6-8-16(27-2)9-7-15)20(23-18)28-12-13-4-3-5-14(21)10-13/h3-11H,12H2,1-2H3
InChIKeyCYFVHDRSKPOKLU-UHFFFAOYSA-N
XLogP3.56
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
6-[1-(3-Hydroxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259116
6-[(3-Fluorophenyl)methoxy]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259513
6-[(3-Fluorophenoxy)methyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259679
6-[(3-Fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413705
5-(4-Methoxyphenyl)-6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 750040
5-(4-methoxyphenethyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 2033978
N-allyl-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-phenylacetamide
CID 3236404
1-(3,4-Dimethylphenyl)-5-(4-methoxyphenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 5307766
5-(4-methoxyphenethyl)-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 8031490
4-ethyl-7-(4-methoxybenzyl)-9-oxo-N~3~-[4-(trifluoromethoxy)phenyl]-4,5,6,7,8,9-hexahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-3-carboxamide
CID 16029678

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 139413694) is 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-n2c(SCc3cccc(F)c3)nc3c(cnn3C)c2=O)cc1.
What is the InChIKey of 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CYFVHDRSKPOKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-24-18-17(11-22-24)19(26)25(15-6-8-16(27-2)9-7-15)20(23-18)28-12-13-4-3-5-14(21)10-13/h3-11H,12H2,1-2H3.
What are the key properties of 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 139413694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).