(2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

C18H19FN4O2S — CID 130226771

IUPAC(2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCCc3cccc(F)c3)nccn12
InChIInChI=1S/C18H19FN4O2S/c19-12-3-1-2-11(8-12)4-5-20-17-18-22-9-13(23(18)7-6-21-17)16-15(25)14(24)10-26-16/h1-3,6-9,14-16,24-25H,4-5,10H2,(H,20,21)/t14-,15-,16+/m1/s1
InChIKeyPJMWOIDBKJKYSY-OAGGEKHMSA-N
MW374.44 g/mol
LogP2.03
Rot. Bonds5

About (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol

(2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130226771) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130226771
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name(2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCCc3cccc(F)c3)nccn12
InChIInChI=1S/C18H19FN4O2S/c19-12-3-1-2-11(8-12)4-5-20-17-18-22-9-13(23(18)7-6-21-17)16-15(25)14(24)10-26-16/h1-3,6-9,14-16,24-25H,4-5,10H2,(H,20,21)/t14-,15-,16+/m1/s1
InChIKeyPJMWOIDBKJKYSY-OAGGEKHMSA-N
XLogP2.03
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130226771) is (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is O[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCCc3cccc(F)c3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is PJMWOIDBKJKYSY-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c19-12-3-1-2-11(8-12)4-5-20-17-18-22-9-13(23(18)7-6-21-17)16-15(25)14(24)10-26-16/h1-3,6-9,14-16,24-25H,4-5,10H2,(H,20,21)/t14-,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 374.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[8-[2-(3-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130226771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).