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 |
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| PubChem CID | 166923133 |
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| Molecular Formula | C29H27FN6O3 |
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| Molecular Weight | 526.57 g/mol |
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| Exact Mass | 526.21 |
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| IUPAC Name | methyl 5-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoate |
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| SMILES | COC(=O)c1cc(NCc2nc(-c3ccc4ncc(OCCN)cc4c3)c(-c3cccc(C)n3)[nH]2)ccc1F |
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| 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) |
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| InChIKey | PFKQDDFMVSWTKW-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 128.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.57 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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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).