[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate

C30H34BrN3O4 — CID 4521142

About [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 4521142) has the molecular formula C30H34BrN3O4 and a molecular weight of 580.52 g/mol. Its IUPAC name is [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
• PubChem CID: 4521142
• Molecular Formula: C30H34BrN3O4
• Molecular Weight: 580.52 g/mol
• Exact Mass: 579.17
• IUPAC Name: [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(-c3nc4ccc(Br)cn4c3NC(C)(C)CC(C)(C)C)cc2OC)cc1
• InChI: InChI=1S/C30H34BrN3O4/c1-29(2,3)18-30(4,5)33-27-26(32-25-15-11-21(31)17-34(25)27)20-10-14-23(24(16-20)37-7)38-28(35)19-8-12-22(36-6)13-9-19/h8-17,33H,18H2,1-7H3
• InChIKey: KLTOJHZGFNURCV-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate?

The IUPAC name of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate (CID 4521142) is [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(-c3nc4ccc(Br)cn4c3NC(C)(C)CC(C)(C)C)cc2OC)cc1.

What is the InChIKey of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate?

The InChIKey is KLTOJHZGFNURCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O4/c1-29(2,3)18-30(4,5)33-27-26(32-25-15-11-21(31)17-34(25)27)20-10-14-23(24(16-20)37-7)38-28(35)19-8-12-22(36-6)13-9-19/h8-17,33H,18H2,1-7H3.

What are the key properties of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate?

[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 580.52 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 4521142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).