2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one

C21H16FN5O2S — CID 166788787

IUPAC2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(Sc3ccc(F)cc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C21H16FN5O2S/c22-14-6-8-15(9-7-14)30-21-24-17-18(26(21)10-11-28)25-20-23-16(12-27(20)19(17)29)13-4-2-1-3-5-13/h1-9,12,28H,10-11H2,(H,23,25)
InChIKeyZZAUJSAOCMJDFT-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.32
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one

2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one (PubChem CID 166788787) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one
PubChem CID166788787
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one
SMILESO=c1c2nc(Sc3ccc(F)cc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12
InChIInChI=1S/C21H16FN5O2S/c22-14-6-8-15(9-7-14)30-21-24-17-18(26(21)10-11-28)25-20-23-16(12-27(20)19(17)29)13-4-2-1-3-5-13/h1-9,12,28H,10-11H2,(H,23,25)
InChIKeyZZAUJSAOCMJDFT-UHFFFAOYSA-N
XLogP3.32
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-hydroxyethyl)-6-phenyl-2-(4-propan-2-ylphenyl)sulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 139523346
3-(2-hydroxyethyl)-6-phenyl-2-thiophen-2-ylsulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 166788772
3-(2-hydroxyethyl)-6-phenyl-2-(2-phenylethylsulfanyl)-5H-imidazo[1,2-a]purin-9-one
CID 166788952
3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 166788800
N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide
CID 166788889
2-(4-chlorophenyl)-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one;2-hydroxyethoxy(methoxy)phosphinothious acid;methanol
CID 176554826
2-naphthalen-2-ylsulfanyl-6-phenyl-3-(3,3,9-trihydroxy-2,4,7-trioxa-3-phosphoniatricyclo[6.1.1.01,6]decan-8-yl)-5H-imidazo[1,2-a]purin-9-one
CID 163588623
2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
CID 11545203
2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788821
3-[(6R,7S,7aS)-2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-2-propylsulfanyl-5H-imidazo[1,2-a]purin-9-one
CID 174095089
2-[[3-[(6R,7aS)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetic acid
CID 176554810
2-phenyl-3H-imidazo[1,2-a]benzimidazole
CID 854077

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one (CID 166788787) is 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one is O=c1c2nc(Sc3ccc(F)cc3)n(CCO)c2nc2[nH]c(-c3ccccc3)cn12.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is ZZAUJSAOCMJDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c22-14-6-8-15(9-7-14)30-21-24-17-18(26(21)10-11-28)25-20-23-16(12-27(20)19(17)29)13-4-2-1-3-5-13/h1-9,12,28H,10-11H2,(H,23,25).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one?
2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 421.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-3-(2-hydroxyethyl)-6-phenyl-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 166788787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).