5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline

C12H10FN5OS — CID 63600025

IUPAC5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
SMILESCOc1cc(Sc2ncnc3nc[nH]c23)c(N)cc1F
InChIInChI=1S/C12H10FN5OS/c1-19-8-3-9(7(14)2-6(8)13)20-12-10-11(16-4-15-10)17-5-18-12/h2-5H,14H2,1H3,(H,15,16,17,18)
InChIKeyFOROSDDQAFGOIX-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.23
Rot. Bonds3

About 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline

5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline (PubChem CID 63600025) has the molecular formula C12H10FN5OS and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
PubChem CID63600025
Molecular FormulaC12H10FN5OS
Molecular Weight291.31 g/mol
Exact Mass291.06
IUPAC Name5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline
SMILESCOc1cc(Sc2ncnc3nc[nH]c23)c(N)cc1F
InChIInChI=1S/C12H10FN5OS/c1-19-8-3-9(7(14)2-6(8)13)20-12-10-11(16-4-15-10)17-5-18-12/h2-5H,14H2,1H3,(H,15,16,17,18)
InChIKeyFOROSDDQAFGOIX-UHFFFAOYSA-N
XLogP2.23
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
CID 514794
(1R)-1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 63835945
2,5-difluoro-4-(7H-purin-6-yloxy)aniline
CID 63598478
1-[3-fluoro-4-(7H-purin-6-ylsulfanyl)phenyl]ethanone
CID 62253424
6-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-7H-purine
CID 114072791
4-methyl-3-(7H-purin-6-ylsulfanyl)aniline
CID 62588886
4-amino-N-methyl-3-(7H-purin-6-ylsulfanyl)benzamide
CID 63357462
5-fluoro-2-(4-fluorophenyl)sulfanyl-4-methoxyaniline
CID 63597738
3-bromo-4-(7H-purin-6-ylsulfanyl)aniline
CID 62253599
2-(2,4-difluorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 55217046
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine
CID 94145841
N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
CID 115995838

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline?
The IUPAC name of 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline (CID 63600025) is 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline is COc1cc(Sc2ncnc3nc[nH]c23)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline?
The InChIKey is FOROSDDQAFGOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5OS/c1-19-8-3-9(7(14)2-6(8)13)20-12-10-11(16-4-15-10)17-5-18-12/h2-5H,14H2,1H3,(H,15,16,17,18).
What are the key properties of 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline?
5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline has a molecular weight of 291.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-(7H-purin-6-ylsulfanyl)aniline is sourced from PubChem (CID 63600025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).