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

C18H18ClFN4O2S — CID 130227144

IUPAC(2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCCc3ccc(F)c(Cl)c3)nccn12
InChIInChI=1S/C18H18ClFN4O2S/c19-11-7-10(1-2-12(11)20)3-4-21-17-18-23-8-13(24(18)6-5-22-17)16-15(26)14(25)9-27-16/h1-2,5-8,14-16,25-26H,3-4,9H2,(H,21,22)/t14-,15-,16+/m1/s1
InChIKeyDYCPEMQORRFRRC-OAGGEKHMSA-N
MW408.89 g/mol
LogP2.69
Rot. Bonds5

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

(2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (PubChem CID 130227144) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is (2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
PubChem CID130227144
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name(2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol
SMILESO[C@@H]1[C@H](O)CS[C@H]1c1cnc2c(NCCc3ccc(F)c(Cl)c3)nccn12
InChIInChI=1S/C18H18ClFN4O2S/c19-11-7-10(1-2-12(11)20)3-4-21-17-18-23-8-13(24(18)6-5-22-17)16-15(26)14(25)9-27-16/h1-2,5-8,14-16,25-26H,3-4,9H2,(H,21,22)/t14-,15-,16+/m1/s1
InChIKeyDYCPEMQORRFRRC-OAGGEKHMSA-N
XLogP2.69
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.69
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-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol (CID 130227144) is (2S,3R,4S)-2-[8-[2-(3-chloro-4-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-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-[8-[2-(3-chloro-4-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(NCCc3ccc(F)c(Cl)c3)nccn12.
What is the InChIKey of (2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
The InChIKey is DYCPEMQORRFRRC-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c19-11-7-10(1-2-12(11)20)3-4-21-17-18-23-8-13(24(18)6-5-22-17)16-15(26)14(25)9-27-16/h1-2,5-8,14-16,25-26H,3-4,9H2,(H,21,22)/t14-,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol?
(2S,3R,4S)-2-[8-[2-(3-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol has a molecular weight of 408.89 g/mol, XLogP of 2.69, 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-chloro-4-fluorophenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]thiolane-3,4-diol is sourced from PubChem (CID 130227144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).