[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite

C19H15ClFN5OS — CID 136613786

IUPAC[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
SMILES[H]/N=c1\ncn(CCc2ccccc2)c2nc(Sc3cc(OF)ccc3Cl)[nH]c12
InChIInChI=1S/C19H15ClFN5OS/c20-14-7-6-13(27-21)10-15(14)28-19-24-16-17(22)23-11-26(18(16)25-19)9-8-12-4-2-1-3-5-12/h1-7,10-11,22H,8-9H2,(H,24,25)/b22-17-
InChIKeyXQLUSUUDFHIURX-XLNRJJMWSA-N
MW415.88 g/mol
LogP4.55
Rot. Bonds6

About [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite

[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite (PubChem CID 136613786) has the molecular formula C19H15ClFN5OS and a molecular weight of 415.88 g/mol. Its IUPAC name is [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite.

Molecular Properties

Compound Name[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
PubChem CID136613786
Molecular FormulaC19H15ClFN5OS
Molecular Weight415.88 g/mol
Exact Mass415.07
IUPAC Name[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite
SMILES[H]/N=c1\ncn(CCc2ccccc2)c2nc(Sc3cc(OF)ccc3Cl)[nH]c12
InChIInChI=1S/C19H15ClFN5OS/c20-14-7-6-13(27-21)10-15(14)28-19-24-16-17(22)23-11-26(18(16)25-19)9-8-12-4-2-1-3-5-12/h1-7,10-11,22H,8-9H2,(H,24,25)/b22-17-
InChIKeyXQLUSUUDFHIURX-XLNRJJMWSA-N
XLogP4.55
TPSA79.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite with MolForge

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Related Compounds

8-(2,4-dichlorophenyl)sulfanyl-3-(2-pyridin-2-ylethyl)-7H-purin-6-imine
CID 136967449
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
3-benzyl-8-[2-(4-chlorophenoxy)ethylsulfanyl]-7H-purin-6-imine
CID 135475135
8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-pyrrol-1-ylethyl)-7H-purin-6-imine
CID 135906955
8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
CID 161154046
3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine
CID 136967455
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
CID 158617147
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-iodophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3-iodophenyl)ethyl]-7H-purin-6-imine
CID 159287463
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
9-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 159406452
6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide
CID 137072306
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-imine
CID 160611627

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite?
The IUPAC name of [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite (CID 136613786) is [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite.
What is the SMILES notation for [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite?
The canonical SMILES for [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite is [H]/N=c1\ncn(CCc2ccccc2)c2nc(Sc3cc(OF)ccc3Cl)[nH]c12.
What is the InChIKey of [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite?
The InChIKey is XQLUSUUDFHIURX-XLNRJJMWSA-N. The full InChI is InChI=1S/C19H15ClFN5OS/c20-14-7-6-13(27-21)10-15(14)28-19-24-16-17(22)23-11-26(18(16)25-19)9-8-12-4-2-1-3-5-12/h1-7,10-11,22H,8-9H2,(H,24,25)/b22-17-.
What are the key properties of [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite?
[4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite has a molecular weight of 415.88 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[[6-imino-3-(2-phenylethyl)-7H-purin-8-yl]sulfanyl]phenyl] hypofluorite is sourced from PubChem (CID 136613786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).