methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate

C19H19ClN4O4S — CID 130226774

IUPACmethyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl
InChIInChI=1S/C19H19ClN4O4S/c1-28-19(27)11-6-10(2-3-12(11)20)7-22-17-18-23-8-13(24(18)5-4-21-17)16-15(26)14(25)9-29-16/h2-6,8,14-16,25-26H,7,9H2,1H3,(H,21,22)/t14-,15-,16+/m1/s1
InChIKeyAIJJJJWEPIRYCR-OAGGEKHMSA-N
MW434.91 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate

methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate (PubChem CID 130226774) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate
PubChem CID130226774
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Namemethyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl
InChIInChI=1S/C19H19ClN4O4S/c1-28-19(27)11-6-10(2-3-12(11)20)7-22-17-18-23-8-13(24(18)5-4-21-17)16-15(26)14(25)9-29-16/h2-6,8,14-16,25-26H,7,9H2,1H3,(H,21,22)/t14-,15-,16+/m1/s1
InChIKeyAIJJJJWEPIRYCR-OAGGEKHMSA-N
XLogP2.29
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate (CID 130226774) is methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate is COC(=O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate?
The InChIKey is AIJJJJWEPIRYCR-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H19ClN4O4S/c1-28-19(27)11-6-10(2-3-12(11)20)7-22-17-18-23-8-13(24(18)5-4-21-17)16-15(26)14(25)9-29-16/h2-6,8,14-16,25-26H,7,9H2,1H3,(H,21,22)/t14-,15-,16+/m1/s1.
What are the key properties of methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate?
methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate has a molecular weight of 434.91 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate is sourced from PubChem (CID 130226774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).