[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate

C28H32N4O6S — CID 3489460

About [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate

[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 3489460) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
• PubChem CID: 3489460
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
• SMILES: COc1cc(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H32N4O6S/c1-27(2,3)18-28(4,5)30-26-25(29-24-9-7-8-16-31(24)26)19-10-15-22(23(17-19)37-6)38-39(35,36)21-13-11-20(12-14-21)32(33)34/h7-17,30H,18H2,1-6H3
• InChIKey: CEOQRQJHTZBYDX-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate?

The IUPAC name of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate (CID 3489460) is [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate.

What is the SMILES notation for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate?

The canonical SMILES for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate is COc1cc(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate?

The InChIKey is CEOQRQJHTZBYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-27(2,3)18-28(4,5)30-26-25(29-24-9-7-8-16-31(24)26)19-10-15-22(23(17-19)37-6)38-39(35,36)21-13-11-20(12-14-21)32(33)34/h7-17,30H,18H2,1-6H3.

What are the key properties of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate?

[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 552.65 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 3489460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).