9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine

C21H17Cl2F2N5S — CID 59154189

IUPAC9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine
SMILESNc1ncnc2c1nc(Sc1cccc(CC(F)F)c1)n2CCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl2F2N5S/c22-15-5-2-6-16(23)14(15)7-8-30-20-18(19(26)27-11-28-20)29-21(30)31-13-4-1-3-12(9-13)10-17(24)25/h1-6,9,11,17H,7-8,10H2,(H2,26,27,28)
InChIKeyYHOYQADFALUEDV-UHFFFAOYSA-N
MW480.37 g/mol
LogP5.92
Rot. Bonds7

About 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine

9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine (PubChem CID 59154189) has the molecular formula C21H17Cl2F2N5S and a molecular weight of 480.37 g/mol. Its IUPAC name is 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine
PubChem CID59154189
Molecular FormulaC21H17Cl2F2N5S
Molecular Weight480.37 g/mol
Exact Mass479.05
IUPAC Name9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine
SMILESNc1ncnc2c1nc(Sc1cccc(CC(F)F)c1)n2CCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H17Cl2F2N5S/c22-15-5-2-6-16(23)14(15)7-8-30-20-18(19(26)27-11-28-20)29-21(30)31-13-4-1-3-12(9-13)10-17(24)25/h1-6,9,11,17H,7-8,10H2,(H2,26,27,28)
InChIKeyYHOYQADFALUEDV-UHFFFAOYSA-N
XLogP5.92
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.37
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine?
The IUPAC name of 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine (CID 59154189) is 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine.
What is the SMILES notation for 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine?
The canonical SMILES for 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine is Nc1ncnc2c1nc(Sc1cccc(CC(F)F)c1)n2CCc1c(Cl)cccc1Cl.
What is the InChIKey of 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine?
The InChIKey is YHOYQADFALUEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N5S/c22-15-5-2-6-16(23)14(15)7-8-30-20-18(19(26)27-11-28-20)29-21(30)31-13-4-1-3-12(9-13)10-17(24)25/h1-6,9,11,17H,7-8,10H2,(H2,26,27,28).
What are the key properties of 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine?
9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine has a molecular weight of 480.37 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,6-dichlorophenyl)ethyl]-8-[3-(2,2-difluoroethyl)phenyl]sulfanylpurin-6-amine is sourced from PubChem (CID 59154189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).