6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

C24H17FN4O2S — CID 4059956

IUPAC6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2ccccc2F)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H17FN4O2S/c25-21-9-5-4-6-16(21)15-32-24-27-22-20(14-26-28-22)23(30)29(24)17-10-12-19(13-11-17)31-18-7-2-1-3-8-18/h1-14H,15H2,(H,26,28)
InChIKeyISYKMUAJYOVKKD-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.33
Rot. Bonds6

About 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4059956) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4059956
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC Name6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2ccccc2F)n1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H17FN4O2S/c25-21-9-5-4-6-16(21)15-32-24-27-22-20(14-26-28-22)23(30)29(24)17-10-12-19(13-11-17)31-18-7-2-1-3-8-18/h1-14H,15H2,(H,26,28)
InChIKeyISYKMUAJYOVKKD-UHFFFAOYSA-N
XLogP5.33
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
6-[(3-Fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413694
6-[(3-Fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413705
6-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thio]-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1284154
N-allyl-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-phenylacetamide
CID 3236404
N-2,3-dihydro-1,4-benzodioxin-6-yl-2-{[5-(2-ethylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 3237085
N-(4-Ethoxyphenyl)-2-{[5-(2-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetamide
CID 3593380
6-({2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}thio)-5-(1-naphthyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 6616644
5-(4-bromophenyl)-6-({2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 6616760
6-[1-(3-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164609136
6-[1-(2-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164625902
6-[1-(4-Methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 164628622

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4059956) is 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cn[nH]c2nc(SCc2ccccc2F)n1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ISYKMUAJYOVKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-21-9-5-4-6-16(21)15-32-24-27-22-20(14-26-28-22)23(30)29(24)17-10-12-19(13-11-17)31-18-7-2-1-3-8-18/h1-14H,15H2,(H,26,28).
What are the key properties of 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 444.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methylsulfanyl]-5-(4-phenoxyphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4059956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).