1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one

C13H14FN5OS — CID 126839755

IUPAC1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one
SMILESO=C(CCSc1ncnc2nc[nH]c12)N1CCC=C(F)C1
InChIInChI=1S/C13H14FN5OS/c14-9-2-1-4-19(6-9)10(20)3-5-21-13-11-12(16-7-15-11)17-8-18-13/h2,7-8H,1,3-6H2,(H,15,16,17,18)
InChIKeyYJRKUECASFVTMG-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.92
Rot. Bonds4

About 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one

1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one (PubChem CID 126839755) has the molecular formula C13H14FN5OS and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one
PubChem CID126839755
Molecular FormulaC13H14FN5OS
Molecular Weight307.35 g/mol
Exact Mass307.09
IUPAC Name1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one
SMILESO=C(CCSc1ncnc2nc[nH]c12)N1CCC=C(F)C1
InChIInChI=1S/C13H14FN5OS/c14-9-2-1-4-19(6-9)10(20)3-5-21-13-11-12(16-7-15-11)17-8-18-13/h2,7-8H,1,3-6H2,(H,15,16,17,18)
InChIKeyYJRKUECASFVTMG-UHFFFAOYSA-N
XLogP1.92
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one (CID 126839755) is 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one is O=C(CCSc1ncnc2nc[nH]c12)N1CCC=C(F)C1.
What is the InChIKey of 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one?
The InChIKey is YJRKUECASFVTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5OS/c14-9-2-1-4-19(6-9)10(20)3-5-21-13-11-12(16-7-15-11)17-8-18-13/h2,7-8H,1,3-6H2,(H,15,16,17,18).
What are the key properties of 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one?
1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one has a molecular weight of 307.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-3-(7H-purin-6-ylsulfanyl)propan-1-one is sourced from PubChem (CID 126839755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).