8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine

C17H16Cl2F3N5S — CID 136967437

IUPAC8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C17H16Cl2F3N5S/c18-10-6-11(19)8-12(7-10)28-16-25-13-14(23)24-9-27(15(13)26-16)5-3-1-2-4-17(20,21)22/h6-9,23H,1-5H2,(H,25,26)/b23-14-
InChIKeyHHKDELRZSCIVIF-UCQKPKSFSA-N
MW450.32 g/mol
LogP5.82
Rot. Bonds7

About 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine

8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine (PubChem CID 136967437) has the molecular formula C17H16Cl2F3N5S and a molecular weight of 450.32 g/mol. Its IUPAC name is 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine.

Molecular Properties

Compound Name8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine
PubChem CID136967437
Molecular FormulaC17H16Cl2F3N5S
Molecular Weight450.32 g/mol
Exact Mass449.05
IUPAC Name8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C17H16Cl2F3N5S/c18-10-6-11(19)8-12(7-10)28-16-25-13-14(23)24-9-27(15(13)26-16)5-3-1-2-4-17(20,21)22/h6-9,23H,1-5H2,(H,25,26)/b23-14-
InChIKeyHHKDELRZSCIVIF-UCQKPKSFSA-N
XLogP5.82
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine?
The IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine (CID 136967437) is 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine.
What is the SMILES notation for 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine?
The canonical SMILES for 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine is [H]/N=c1\ncn(CCCCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12.
What is the InChIKey of 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine?
The InChIKey is HHKDELRZSCIVIF-UCQKPKSFSA-N. The full InChI is InChI=1S/C17H16Cl2F3N5S/c18-10-6-11(19)8-12(7-10)28-16-25-13-14(23)24-9-27(15(13)26-16)5-3-1-2-4-17(20,21)22/h6-9,23H,1-5H2,(H,25,26)/b23-14-.
What are the key properties of 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine?
8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine has a molecular weight of 450.32 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dichlorophenyl)sulfanyl-3-(6,6,6-trifluorohexyl)-7H-purin-6-imine is sourced from PubChem (CID 136967437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).