methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate

C28H26FN7O3 — CID 166923615

About methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate

methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate (PubChem CID 166923615) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate
• PubChem CID: 166923615
• Molecular Formula: C28H26FN7O3
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.21
• IUPAC Name: methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate
• SMILES: COC(=O)c1cc(NCc2nc(-c3ccc4ncc(OCCN)nc4c3)c(-c3cccc(C)n3)[nH]2)ccc1F
• InChI: InChI=1S/C28H26FN7O3/c1-16-4-3-5-22(33-16)27-26(17-6-9-21-23(12-17)34-25(15-32-21)39-11-10-30)35-24(36-27)14-31-18-7-8-20(29)19(13-18)28(37)38-2/h3-9,12-13,15,31H,10-11,14,30H2,1-2H3,(H,35,36)
• InChIKey: VMCUCMAIYJQOJJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 140.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?

The IUPAC name of methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate (CID 166923615) is methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate.

What is the SMILES notation for methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?

The canonical SMILES for methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2nc(-c3ccc4ncc(OCCN)nc4c3)c(-c3cccc(C)n3)[nH]2)ccc1F.

What is the InChIKey of methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?

The InChIKey is VMCUCMAIYJQOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-16-4-3-5-22(33-16)27-26(17-6-9-21-23(12-17)34-25(15-32-21)39-11-10-30)35-24(36-27)14-31-18-7-8-20(29)19(13-18)28(37)38-2/h3-9,12-13,15,31H,10-11,14,30H2,1-2H3,(H,35,36).

What are the key properties of methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?

methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate has a molecular weight of 527.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[3-(2-aminoethoxy)quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate is sourced from PubChem (CID 166923615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).