6-(2-phenylethylsulfanyl)-7H-purin-2-amine

C13H13N5S — CID 943044

IUPAC6-(2-phenylethylsulfanyl)-7H-purin-2-amine
SMILESNc1nc(SCCc2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)
InChIKeyPAAAKNYXXIVNCJ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.27
Rot. Bonds4

About 6-(2-phenylethylsulfanyl)-7H-purin-2-amine

6-(2-phenylethylsulfanyl)-7H-purin-2-amine (PubChem CID 943044) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 6-(2-phenylethylsulfanyl)-7H-purin-2-amine.

Molecular Properties

Compound Name6-(2-phenylethylsulfanyl)-7H-purin-2-amine
PubChem CID943044
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name6-(2-phenylethylsulfanyl)-7H-purin-2-amine
SMILESNc1nc(SCCc2ccccc2)c2[nH]cnc2n1
InChIInChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)
InChIKeyPAAAKNYXXIVNCJ-UHFFFAOYSA-N
XLogP2.27
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Benzylaminopurine
CID 62389
6-((Phenylmethyl)thio)-9H-purine
CID 93558
Purine, 6-((o-chlorobenzyl)thio)-
CID 95066
6-Benzylthioguanine
CID 74644
N-(2-phenylethyl)-9H-purin-6-amine
CID 756669
Purine, 6-(m-fluorobenzylthio)-
CID 95109
6-((1-naphthylmethyl)sulfanyl)-9H-purine
CID 720937
N6-Benzyl-9H-purine-2,6-diamine
CID 16409607
6-(Phenylthio)-9H-purine
CID 95065
Purine, 6-((m-chlorobenzyl)thio)-
CID 96074
Purine, 6-((p-fluorobenzyl)thio)-
CID 95108
Purine, 6-((o-nitrobenzyl)thio)-
CID 95844

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethylsulfanyl)-7H-purin-2-amine?
The IUPAC name of 6-(2-phenylethylsulfanyl)-7H-purin-2-amine (CID 943044) is 6-(2-phenylethylsulfanyl)-7H-purin-2-amine.
What is the SMILES notation for 6-(2-phenylethylsulfanyl)-7H-purin-2-amine?
The canonical SMILES for 6-(2-phenylethylsulfanyl)-7H-purin-2-amine is Nc1nc(SCCc2ccccc2)c2[nH]cnc2n1.
What is the InChIKey of 6-(2-phenylethylsulfanyl)-7H-purin-2-amine?
The InChIKey is PAAAKNYXXIVNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18).
What are the key properties of 6-(2-phenylethylsulfanyl)-7H-purin-2-amine?
6-(2-phenylethylsulfanyl)-7H-purin-2-amine has a molecular weight of 271.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethylsulfanyl)-7H-purin-2-amine is sourced from PubChem (CID 943044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).