3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid

C51H53N11O8S2 — CID 158347048

About 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid

3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid (PubChem CID 158347048) has the molecular formula C51H53N11O8S2 and a molecular weight of 1012.19 g/mol. Its IUPAC name is 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid.

Molecular Properties

• Compound Name: 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid
• PubChem CID: 158347048
• Molecular Formula: C51H53N11O8S2
• Molecular Weight: 1012.19 g/mol
• Exact Mass: 1011.35
• IUPAC Name: 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid
• SMILES: C1=NCc2cc(-c3cn4cccc4c(Nc4ccc([NH+]5CCOCC5)cc4)n3)ccc21.C1=NCc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21.CS(=O)(=O)O.CS(=O)(=O)[O-]
• InChI: InChI=1S/C25H23N5O.C24H22N6O.2CH4O3S/c1-2-24-25(27-21-5-7-22(8-6-21)29-10-12-31-13-11-29)28-23(17-30(24)9-1)18-3-4-19-15-26-16-20(19)14-18;1-2-18-14-25-15-19(18)13-17(1)22-16-30-8-7-26-24(30)23(28-22)27-20-3-5-21(6-4-20)29-9-11-31-12-10-29;2*1-5(2,3)4/h1-9,14-15,17H,10-13,16H2,(H,27,28);1-8,13-14,16H,9-12,15H2,(H,27,28);2*1H3,(H,2,3,4)
• InChIKey: KNIYBPVUHSZTRM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 233.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.19
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid?

The IUPAC name of 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid (CID 158347048) is 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid.

What is the SMILES notation for 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid?

The canonical SMILES for 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid is C1=NCc2cc(-c3cn4cccc4c(Nc4ccc([NH+]5CCOCC5)cc4)n3)ccc21.C1=NCc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21.CS(=O)(=O)O.CS(=O)(=O)[O-].

What is the InChIKey of 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid?

The InChIKey is KNIYBPVUHSZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O.C24H22N6O.2CH4O3S/c1-2-24-25(27-21-5-7-22(8-6-21)29-10-12-31-13-11-29)28-23(17-30(24)9-1)18-3-4-19-15-26-16-20(19)14-18;1-2-18-14-25-15-19(18)13-17(1)22-16-30-8-7-26-24(30)23(28-22)27-20-3-5-21(6-4-20)29-9-11-31-12-10-29;2*1-5(2,3)4/h1-9,14-15,17H,10-13,16H2,(H,27,28);1-8,13-14,16H,9-12,15H2,(H,27,28);2*1H3,(H,2,3,4).

What are the key properties of 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid?

3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid has a molecular weight of 1012.19 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-isoindol-5-yl)-N-(4-morpholin-4-ium-4-ylphenyl)pyrrolo[1,2-a]pyrazin-1-amine;6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine;methanesulfonate;methanesulfonic acid is sourced from PubChem (CID 158347048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).