bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide

C51H59IN12O9S2 — CID 161069874

About bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide

bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide (PubChem CID 161069874) has the molecular formula C51H59IN12O9S2 and a molecular weight of 1175.15 g/mol. Its IUPAC name is bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide.

Molecular Properties

• Compound Name: bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide
• PubChem CID: 161069874
• Molecular Formula: C51H59IN12O9S2
• Molecular Weight: 1175.15 g/mol
• Exact Mass: 1174.30
• IUPAC Name: bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide
• SMILES: C.C1=NCc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21.C1=NCc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21.CS(=O)(=O)O.CS(=O)(=O)O.I.O
• InChI: InChI=1S/2C24H22N6O.2CH4O3S.CH4.HI.H2O/c2*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;;;/h2*1-8,13-14,16H,9-12,15H2,(H,27,28);2*1H3,(H,2,3,4);1H4;1H;1H2
• InChIKey: JPADIOGYTDRRSR-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 274.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.15
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide (CID 161069874) is bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide.

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

The canonical SMILES for bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide is C.C1=NCc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21.C1=NCc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc21.CS(=O)(=O)O.CS(=O)(=O)O.I.O.

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

The InChIKey is JPADIOGYTDRRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N6O.2CH4O3S.CH4.HI.H2O/c2*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;;;/h2*1-8,13-14,16H,9-12,15H2,(H,27,28);2*1H3,(H,2,3,4);1H4;1H;1H2.

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

bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide has a molecular weight of 1175.15 g/mol, XLogP of 7.26, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-(3H-isoindol-5-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methane;methanesulfonic acid;hydrate;hydroiodide is sourced from PubChem (CID 161069874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).