8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine

C17H17ClF3N5S — CID 159652702

IUPAC8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine
SMILESCc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCCC(F)(F)F)c1
InChIInChI=1S/C17H17ClF3N5S/c1-10-6-11(18)8-12(7-10)27-16-25-13-14(22)23-9-24-15(13)26(16)5-3-2-4-17(19,20)21/h6-9H,2-5H2,1H3,(H2,22,23,24)
InChIKeyYKMBOZXKODRFTB-UHFFFAOYSA-N
MW415.87 g/mol
LogP5.25
Rot. Bonds6

About 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine

8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine (PubChem CID 159652702) has the molecular formula C17H17ClF3N5S and a molecular weight of 415.87 g/mol. Its IUPAC name is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine.

Molecular Properties

Compound Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine
PubChem CID159652702
Molecular FormulaC17H17ClF3N5S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine
SMILESCc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCCC(F)(F)F)c1
InChIInChI=1S/C17H17ClF3N5S/c1-10-6-11(18)8-12(7-10)27-16-25-13-14(22)23-9-24-15(13)26(16)5-3-2-4-17(19,20)21/h6-9H,2-5H2,1H3,(H2,22,23,24)
InChIKeyYKMBOZXKODRFTB-UHFFFAOYSA-N
XLogP5.25
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-((3,5-dichlorophenyl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine
CID 71660551
8-(2-Chloro-phenylsulfanyl)-9-pent-4-ynyl-9H-purin-6-ylamine
CID 11198704
8-((2,5-Dichlorophenyl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CID 11326407
8-((3,5-Dichlorophenyl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CID 11406285
9-But-3-ynyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine
CID 117889766
8-(3,5-Dichlorophenyl)sulfanyl-9-(4,4,4-trifluorobutyl)purin-6-amine
CID 117890146
8-(3,5-Dichlorophenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine
CID 117890195
8-(3,5-Dichlorophenyl)sulfanyl-9-hex-5-ynylpurin-6-amine
CID 117890268
4-[6-Amino-8-(3,5-dichlorophenyl)sulfanylpurin-9-yl]butanenitrile
CID 117890354
9-Butyl-8-(3,5-dichlorophenyl)sulfanylpurin-6-amine
CID 118737376
9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine
CID 139824133
9-Butyl-6-((2-chlorobenzyl)thio)-9H-purin-2-amine
CID 238160

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine?
The IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine (CID 159652702) is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine.
What is the SMILES notation for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine?
The canonical SMILES for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine is Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCCC(F)(F)F)c1.
What is the InChIKey of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine?
The InChIKey is YKMBOZXKODRFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5S/c1-10-6-11(18)8-12(7-10)27-16-25-13-14(22)23-9-24-15(13)26(16)5-3-2-4-17(19,20)21/h6-9H,2-5H2,1H3,(H2,22,23,24).
What are the key properties of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine?
8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine has a molecular weight of 415.87 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine is sourced from PubChem (CID 159652702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).