1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine

C14H16N6S — CID 62253603

IUPAC1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine
SMILESCCC(N)C(Sc1ncnc2nc[nH]c12)c1ccccn1
InChIInChI=1S/C14H16N6S/c1-2-9(15)12(10-5-3-4-6-16-10)21-14-11-13(18-7-17-11)19-8-20-14/h3-9,12H,2,15H2,1H3,(H,17,18,19,20)
InChIKeySJCSMELYYFAILE-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.32
Rot. Bonds5

About 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine

1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine (PubChem CID 62253603) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine.

Molecular Properties

Compound Name1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine
PubChem CID62253603
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine
SMILESCCC(N)C(Sc1ncnc2nc[nH]c12)c1ccccn1
InChIInChI=1S/C14H16N6S/c1-2-9(15)12(10-5-3-4-6-16-10)21-14-11-13(18-7-17-11)19-8-20-14/h3-9,12H,2,15H2,1H3,(H,17,18,19,20)
InChIKeySJCSMELYYFAILE-UHFFFAOYSA-N
XLogP2.32
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(7H-purin-6-ylsulfanyl)-1-thiophen-3-ylbutan-2-amine
CID 62253229
1-phenyl-1-(7H-purin-6-ylsulfanyl)propan-2-amine
CID 62253975
2-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62253055
N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
CID 115995838
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole
CID 95775864
(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine
CID 103938174
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
N-methyl-3-(7H-purin-6-ylsulfanylmethyl)pyridin-2-amine
CID 62469468
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
N-methyl-1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 64633270
6-(2-methylbutan-2-ylsulfanyl)-7H-purine
CID 3457706

Frequently Asked Questions

What is the IUPAC name of 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine?
The IUPAC name of 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine (CID 62253603) is 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine.
What is the SMILES notation for 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine?
The canonical SMILES for 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine is CCC(N)C(Sc1ncnc2nc[nH]c12)c1ccccn1.
What is the InChIKey of 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine?
The InChIKey is SJCSMELYYFAILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-2-9(15)12(10-5-3-4-6-16-10)21-14-11-13(18-7-17-11)19-8-20-14/h3-9,12H,2,15H2,1H3,(H,17,18,19,20).
What are the key properties of 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine?
1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine has a molecular weight of 300.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-purin-6-ylsulfanyl)-1-pyridin-2-ylbutan-2-amine is sourced from PubChem (CID 62253603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).