2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide

C25H27IN6O2 — CID 126460136

IUPAC2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide
SMILESCc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3c[n+](CC(N)=O)ccn23)cc1.[I-]
InChIInChI=1S/C25H26N6O2.HI/c1-18-2-6-20(7-3-18)27-25-24(28-23-17-29(16-22(26)32)10-11-31(23)25)19-4-8-21(9-5-19)30-12-14-33-15-13-30;/h2-11,17H,12-16H2,1H3,(H2,26,32);1H
InChIKeyFVEMZPBVRLCGRC-UHFFFAOYSA-N
MW570.44 g/mol
LogP-0.33
Rot. Bonds6

About 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide

2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide (PubChem CID 126460136) has the molecular formula C25H27IN6O2 and a molecular weight of 570.44 g/mol. Its IUPAC name is 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide.

Molecular Properties

Compound Name2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide
PubChem CID126460136
Molecular FormulaC25H27IN6O2
Molecular Weight570.44 g/mol
Exact Mass570.12
IUPAC Name2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide
SMILESCc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3c[n+](CC(N)=O)ccn23)cc1.[I-]
InChIInChI=1S/C25H26N6O2.HI/c1-18-2-6-20(7-3-18)27-25-24(28-23-17-29(16-22(26)32)10-11-31(23)25)19-4-8-21(9-5-19)30-12-14-33-15-13-30;/h2-11,17H,12-16H2,1H3,(H2,26,32);1H
InChIKeyFVEMZPBVRLCGRC-UHFFFAOYSA-N
XLogP-0.33
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide?
The IUPAC name of 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide (CID 126460136) is 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide.
What is the SMILES notation for 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide?
The canonical SMILES for 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide is Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3c[n+](CC(N)=O)ccn23)cc1.[I-].
What is the InChIKey of 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide?
The InChIKey is FVEMZPBVRLCGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.HI/c1-18-2-6-20(7-3-18)27-25-24(28-23-17-29(16-22(26)32)10-11-31(23)25)19-4-8-21(9-5-19)30-12-14-33-15-13-30;/h2-11,17H,12-16H2,1H3,(H2,26,32);1H.
What are the key properties of 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide?
2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide has a molecular weight of 570.44 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylanilino)-2-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-7-ium-7-yl]acetamide iodide is sourced from PubChem (CID 126460136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).