(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine

C13H14N6S — CID 103938174

IUPAC(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(Sc2ncnc3nc[nH]c23)cn1
InChIInChI=1S/C13H14N6S/c1-2-9(14)10-4-3-8(5-15-10)20-13-11-12(17-6-16-11)18-7-19-13/h3-7,9H,2,14H2,1H3,(H,16,17,18,19)/t9-/m0/s1
InChIKeyBFJFNRXTMQBMHP-VIFPVBQESA-N
MW286.36 g/mol
LogP2.31
Rot. Bonds4

About (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine

(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine (PubChem CID 103938174) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine
PubChem CID103938174
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(Sc2ncnc3nc[nH]c23)cn1
InChIInChI=1S/C13H14N6S/c1-2-9(14)10-4-3-8(5-15-10)20-13-11-12(17-6-16-11)18-7-19-13/h3-7,9H,2,14H2,1H3,(H,16,17,18,19)/t9-/m0/s1
InChIKeyBFJFNRXTMQBMHP-VIFPVBQESA-N
XLogP2.31
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-propan-2-yloxyphenyl)sulfanyl-7H-purine
CID 140979996
(1S)-1-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]propan-1-amine
CID 113355221
5-(7H-purin-6-ylsulfanyl)pyridine-2-carboximidamide
CID 115490148
(1R)-1-[4-(7H-purin-6-ylsulfanyl)phenyl]ethanol
CID 78951419
(1R)-1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-amine
CID 103938082
(1R)-1-(5-pyrimidin-2-ylsulfanyl-2-pyridinyl)propan-1-amine
CID 113355226
(1S)-1-(5-pyrimidin-2-ylsulfanyl-2-pyridinyl)propan-1-amine
CID 103938124
N-methyl-1-[2-(7H-purin-6-ylsulfanyl)phenyl]propan-1-amine
CID 115995838
(1R)-1-[5-(4-methoxyphenyl)sulfanyl-2-pyridinyl]propan-1-amine
CID 103938100
(1S)-1-(5-propan-2-ylsulfanyl-2-pyridinyl)propan-1-amine
CID 103938158
1-[5-(2-chlorophenyl)sulfanyl-2-pyridinyl]propan-1-amine
CID 112585012
(1R)-1-[5-(1-methyltetrazol-5-yl)sulfanyl-2-pyridinyl]propan-1-amine
CID 103938080

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine?
The IUPAC name of (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine (CID 103938174) is (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine?
The canonical SMILES for (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine is CC[C@H](N)c1ccc(Sc2ncnc3nc[nH]c23)cn1.
What is the InChIKey of (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine?
The InChIKey is BFJFNRXTMQBMHP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N6S/c1-2-9(14)10-4-3-8(5-15-10)20-13-11-12(17-6-16-11)18-7-19-13/h3-7,9H,2,14H2,1H3,(H,16,17,18,19)/t9-/m0/s1.
What are the key properties of (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine?
(1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine has a molecular weight of 286.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(7H-purin-6-ylsulfanyl)-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 103938174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).