3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C23H18FN5O2S2 — CID 95921071

IUPAC3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCSc1ccc(-c2noc(CSc3nc4cc(C)[nH]c4c(=O)n3-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H18FN5O2S2/c1-13-11-18-20(25-13)22(30)29(16-7-5-15(24)6-8-16)23(26-18)33-12-19-27-21(28-31-19)14-3-9-17(32-2)10-4-14/h3-11,25H,12H2,1-2H3
InChIKeyBCFUSJYSRYKUJL-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.23
Rot. Bonds6

About 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95921071) has the molecular formula C23H18FN5O2S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95921071
Molecular FormulaC23H18FN5O2S2
Molecular Weight479.56 g/mol
Exact Mass479.09
IUPAC Name3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCSc1ccc(-c2noc(CSc3nc4cc(C)[nH]c4c(=O)n3-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C23H18FN5O2S2/c1-13-11-18-20(25-13)22(30)29(16-7-5-15(24)6-8-16)23(26-18)33-12-19-27-21(28-31-19)14-3-9-17(32-2)10-4-14/h3-11,25H,12H2,1-2H3
InChIKeyBCFUSJYSRYKUJL-UHFFFAOYSA-N
XLogP5.23
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921033
3-butyl-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920978
2-[(3,4-difluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921311
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364009
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
CID 51364020
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921313
N-[(2,4-difluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364060
N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927316
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920902

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95921071) is 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CSc1ccc(-c2noc(CSc3nc4cc(C)[nH]c4c(=O)n3-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is BCFUSJYSRYKUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2S2/c1-13-11-18-20(25-13)22(30)29(16-7-5-15(24)6-8-16)23(26-18)33-12-19-27-21(28-31-19)14-3-9-17(32-2)10-4-14/h3-11,25H,12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 479.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methyl-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95921071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).