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

C29H27FN6O3 — CID 166923133

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

methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate (PubChem CID 166923133) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate
• PubChem CID: 166923133
• Molecular Formula: C29H27FN6O3
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.21
• IUPAC Name: methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate
• SMILES: COC(=O)c1cc(NCc2nc(-c3ccc4ncc(OCCN)cc4c3)c(-c3cccc(C)n3)[nH]2)ccc1F
• InChI: InChI=1S/C29H27FN6O3/c1-17-4-3-5-25(34-17)28-27(18-6-9-24-19(12-18)13-21(15-33-24)39-11-10-31)35-26(36-28)16-32-20-7-8-23(30)22(14-20)29(37)38-2/h3-9,12-15,32H,10-11,16,31H2,1-2H3,(H,35,36)
• InChIKey: PFKQDDFMVSWTKW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 128.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate (CID 166923133) is methyl 5-[[4-[3-(2-aminoethoxy)quinolin-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)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate?

The canonical SMILES for methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate is COC(=O)c1cc(NCc2nc(-c3ccc4ncc(OCCN)cc4c3)c(-c3cccc(C)n3)[nH]2)ccc1F.

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

The InChIKey is PFKQDDFMVSWTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-17-4-3-5-25(34-17)28-27(18-6-9-24-19(12-18)13-21(15-33-24)39-11-10-31)35-26(36-28)16-32-20-7-8-23(30)22(14-20)29(37)38-2/h3-9,12-15,32H,10-11,16,31H2,1-2H3,(H,35,36).

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

methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate has a molecular weight of 526.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate is sourced from PubChem (CID 166923133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).