9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine

C21H26ClN5S — CID 123494798

IUPAC9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine
SMILESCCCCn1c(Sc2cc(Cl)cc(C=CC(C)(C)C)c2)nc2c(N)ncnc21
InChIInChI=1S/C21H26ClN5S/c1-5-6-9-27-19-17(18(23)24-13-25-19)26-20(27)28-16-11-14(10-15(22)12-16)7-8-21(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3,(H2,23,24,25)
InChIKeyBHYSUYQOIYLMRM-UHFFFAOYSA-N
MW415.99 g/mol
LogP6.07
Rot. Bonds6

About 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine

9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine (PubChem CID 123494798) has the molecular formula C21H26ClN5S and a molecular weight of 415.99 g/mol. Its IUPAC name is 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine
PubChem CID123494798
Molecular FormulaC21H26ClN5S
Molecular Weight415.99 g/mol
Exact Mass415.16
IUPAC Name9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine
SMILESCCCCn1c(Sc2cc(Cl)cc(C=CC(C)(C)C)c2)nc2c(N)ncnc21
InChIInChI=1S/C21H26ClN5S/c1-5-6-9-27-19-17(18(23)24-13-25-19)26-20(27)28-16-11-14(10-15(22)12-16)7-8-21(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3,(H2,23,24,25)
InChIKeyBHYSUYQOIYLMRM-UHFFFAOYSA-N
XLogP6.07
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine with MolForge

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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-((2,5-Dichlorophenyl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CID 11326407
8-((2,4-Dichlorophenyl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CID 11349446
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-(2,4-Dichlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 117890216
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

Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine?
The IUPAC name of 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine (CID 123494798) is 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine.
What is the SMILES notation for 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine?
The canonical SMILES for 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine is CCCCn1c(Sc2cc(Cl)cc(C=CC(C)(C)C)c2)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine?
The InChIKey is BHYSUYQOIYLMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5S/c1-5-6-9-27-19-17(18(23)24-13-25-19)26-20(27)28-16-11-14(10-15(22)12-16)7-8-21(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3,(H2,23,24,25).
What are the key properties of 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine?
9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine has a molecular weight of 415.99 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-[3-chloro-5-(3,3-dimethylbut-1-enyl)phenyl]sulfanylpurin-6-amine is sourced from PubChem (CID 123494798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).