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

C15H13ClF3N5S — CID 159404082

IUPAC8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine
SMILESCc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCC(F)(F)F)c1
InChIInChI=1S/C15H13ClF3N5S/c1-8-4-9(16)6-10(5-8)25-14-23-11-12(20)21-7-22-13(11)24(14)3-2-15(17,18)19/h4-7H,2-3H2,1H3,(H2,20,21,22)
InChIKeyUIEMEYSSBYHXFX-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.47
Rot. Bonds4

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

8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine (PubChem CID 159404082) has the molecular formula C15H13ClF3N5S and a molecular weight of 387.82 g/mol. Its IUPAC name is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine.

Molecular Properties

Compound Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine
PubChem CID159404082
Molecular FormulaC15H13ClF3N5S
Molecular Weight387.82 g/mol
Exact Mass387.05
IUPAC Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine
SMILESCc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCC(F)(F)F)c1
InChIInChI=1S/C15H13ClF3N5S/c1-8-4-9(16)6-10(5-8)25-14-23-11-12(20)21-7-22-13(11)24(14)3-2-15(17,18)19/h4-7H,2-3H2,1H3,(H2,20,21,22)
InChIKeyUIEMEYSSBYHXFX-UHFFFAOYSA-N
XLogP4.47
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Purine, 6-((m-chlorobenzyl)thio)-
CID 96074
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-((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
6-[2-(3-chlorophenyl)ethylsulfanyl]-7H-purine
CID 151822341
9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine
CID 139824133

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine?
The IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine (CID 159404082) is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine.
What is the SMILES notation for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine?
The canonical SMILES for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine is Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCC(F)(F)F)c1.
What is the InChIKey of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine?
The InChIKey is UIEMEYSSBYHXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5S/c1-8-4-9(16)6-10(5-8)25-14-23-11-12(20)21-7-22-13(11)24(14)3-2-15(17,18)19/h4-7H,2-3H2,1H3,(H2,20,21,22).
What are the key properties of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine?
8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine has a molecular weight of 387.82 g/mol, XLogP of 4.47, 4 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-(3,3,3-trifluoropropyl)purin-6-amine is sourced from PubChem (CID 159404082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).