8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine

C15H12Cl2F3N5S — CID 139513675

IUPAC8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C15H12Cl2F3N5S/c16-8-4-9(17)6-10(5-8)26-14-23-11-12(21)22-7-25(13(11)24-14)3-1-2-15(18,19)20/h4-7,21H,1-3H2,(H,23,24)/b21-12-
InChIKeyBGPKZQKOTKTPNL-MTJSOVHGSA-N
MW422.26 g/mol
LogP5.04
Rot. Bonds5

About 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine

8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine (PubChem CID 139513675) has the molecular formula C15H12Cl2F3N5S and a molecular weight of 422.26 g/mol. Its IUPAC name is 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine.

Molecular Properties

Compound Name8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine
PubChem CID139513675
Molecular FormulaC15H12Cl2F3N5S
Molecular Weight422.26 g/mol
Exact Mass421.01
IUPAC Name8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12
InChIInChI=1S/C15H12Cl2F3N5S/c16-8-4-9(17)6-10(5-8)26-14-23-11-12(21)22-7-25(13(11)24-14)3-1-2-15(18,19)20/h4-7,21H,1-3H2,(H,23,24)/b21-12-
InChIKeyBGPKZQKOTKTPNL-MTJSOVHGSA-N
XLogP5.04
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine?
The IUPAC name of 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine (CID 139513675) is 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine.
What is the SMILES notation for 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine?
The canonical SMILES for 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine is [H]/N=c1\ncn(CCCC(F)(F)F)c2nc(Sc3cc(Cl)cc(Cl)c3)[nH]c12.
What is the InChIKey of 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine?
The InChIKey is BGPKZQKOTKTPNL-MTJSOVHGSA-N. The full InChI is InChI=1S/C15H12Cl2F3N5S/c16-8-4-9(17)6-10(5-8)26-14-23-11-12(21)22-7-25(13(11)24-14)3-1-2-15(18,19)20/h4-7,21H,1-3H2,(H,23,24)/b21-12-.
What are the key properties of 8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine?
8-(3,5-dichlorophenyl)sulfanyl-3-(4,4,4-trifluorobutyl)-7H-purin-6-imine has a molecular weight of 422.26 g/mol, XLogP of 5.04, 5 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-(4,4,4-trifluorobutyl)-7H-purin-6-imine is sourced from PubChem (CID 139513675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).