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

C19H20ClN5O3S — CID 130227152

IUPAC2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc1Cl
InChIInChI=1S/C19H20ClN5O3S/c1-21-19(28)11-3-2-10(6-12(11)20)7-23-17-18-24-8-13(25(18)5-4-22-17)16-15(27)14(26)9-29-16/h2-6,8,14-16,26-27H,7,9H2,1H3,(H,21,28)(H,22,23)/t14-,15-,16+/m1/s1
InChIKeySOMNUWCLNNEKPI-OAGGEKHMSA-N
MW433.92 g/mol
LogP1.86
Rot. Bonds5

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

2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide (PubChem CID 130227152) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide
PubChem CID130227152
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc1Cl
InChIInChI=1S/C19H20ClN5O3S/c1-21-19(28)11-3-2-10(6-12(11)20)7-23-17-18-24-8-13(25(18)5-4-22-17)16-15(27)14(26)9-29-16/h2-6,8,14-16,26-27H,7,9H2,1H3,(H,21,28)(H,22,23)/t14-,15-,16+/m1/s1
InChIKeySOMNUWCLNNEKPI-OAGGEKHMSA-N
XLogP1.86
TPSA111.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide (CID 130227152) is 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)cc1Cl.
What is the InChIKey of 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide?
The InChIKey is SOMNUWCLNNEKPI-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-21-19(28)11-3-2-10(6-12(11)20)7-23-17-18-24-8-13(25(18)5-4-22-17)16-15(27)14(26)9-29-16/h2-6,8,14-16,26-27H,7,9H2,1H3,(H,21,28)(H,22,23)/t14-,15-,16+/m1/s1.
What are the key properties of 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide?
2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide has a molecular weight of 433.92 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 130227152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).