2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one

C21H17FN4O2S — CID 22518342

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
SMILESCOc1ccc(Cn2c(SCc3cccc(F)c3)nc3nccnc3c2=O)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-17-7-5-14(6-8-17)12-26-20(27)18-19(24-10-9-23-18)25-21(26)29-13-15-3-2-4-16(22)11-15/h2-11H,12-13H2,1H3
InChIKeyLGTJOPMIKOQUEL-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.67
Rot. Bonds6

About 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one (PubChem CID 22518342) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
PubChem CID22518342
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
SMILESCOc1ccc(Cn2c(SCc3cccc(F)c3)nc3nccnc3c2=O)cc1
InChIInChI=1S/C21H17FN4O2S/c1-28-17-7-5-14(6-8-17)12-26-20(27)18-19(24-10-9-23-18)25-21(26)29-13-15-3-2-4-16(22)11-15/h2-11H,12-13H2,1H3
InChIKeyLGTJOPMIKOQUEL-UHFFFAOYSA-N
XLogP3.67
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one (CID 22518342) is 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one is COc1ccc(Cn2c(SCc3cccc(F)c3)nc3nccnc3c2=O)cc1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one?
The InChIKey is LGTJOPMIKOQUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-28-17-7-5-14(6-8-17)12-26-20(27)18-19(24-10-9-23-18)25-21(26)29-13-15-3-2-4-16(22)11-15/h2-11H,12-13H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one has a molecular weight of 408.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one is sourced from PubChem (CID 22518342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).