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

C16H14Cl2F3N5S — CID 136967466

IUPAC8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C16H14Cl2F3N5S/c17-9-5-10(18)7-11(6-9)27-15-24-12-13(22)23-8-26(14(12)25-15)4-2-1-3-16(19,20)21/h5-8,22H,1-4H2,(H,24,25)/b22-13-
InChIKeyXROFDBCGQUYTRC-XKZIYDEJSA-N
MW436.29 g/mol
LogP5.43
Rot. Bonds6

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

8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine (PubChem CID 136967466) has the molecular formula C16H14Cl2F3N5S and a molecular weight of 436.29 g/mol. Its IUPAC name is 8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine.

Molecular Properties

Compound Name8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine
PubChem CID136967466
Molecular FormulaC16H14Cl2F3N5S
Molecular Weight436.29 g/mol
Exact Mass435.03
IUPAC Name8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C16H14Cl2F3N5S/c17-9-5-10(18)7-11(6-9)27-15-24-12-13(22)23-8-26(14(12)25-15)4-2-1-3-16(19,20)21/h5-8,22H,1-4H2,(H,24,25)/b22-13-
InChIKeyXROFDBCGQUYTRC-XKZIYDEJSA-N
XLogP5.43
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.29
LogP ≤ 55.43
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-(5,5,5-trifluoropentyl)-7H-purin-6-imine?
The IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine (CID 136967466) is 8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine.
What is the SMILES notation for 8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine?
The canonical SMILES for 8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine is [H]/N=c1\ncn(CCCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12.
What is the InChIKey of 8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine?
The InChIKey is XROFDBCGQUYTRC-XKZIYDEJSA-N. The full InChI is InChI=1S/C16H14Cl2F3N5S/c17-9-5-10(18)7-11(6-9)27-15-24-12-13(22)23-8-26(14(12)25-15)4-2-1-3-16(19,20)21/h5-8,22H,1-4H2,(H,24,25)/b22-13-.
What are the key properties of 8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine?
8-(3,5-dichlorophenyl)sulfanyl-3-(5,5,5-trifluoropentyl)-7H-purin-6-imine has a molecular weight of 436.29 g/mol, XLogP of 5.43, 6 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-(5,5,5-trifluoropentyl)-7H-purin-6-imine is sourced from PubChem (CID 136967466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).