About 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid
2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid (PubChem CID 160868243) has the molecular formula C23H26FN5O3
and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid.
Molecular Properties
| Compound Name | 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid |
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| PubChem CID | 160868243 |
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| Molecular Formula | C23H26FN5O3 |
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| Molecular Weight | 439.49 g/mol |
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| Exact Mass | 439.20 |
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| IUPAC Name | 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid |
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| SMILES | C/N=C(\C)C(CCOc1c(F)cccc1-c1ccc2ncc(CCN)n2c1)=C(N)C(=O)O |
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| InChI | InChI=1S/C23H26FN5O3/c1-14(27-2)17(21(26)23(30)31)9-11-32-22-18(4-3-5-19(22)24)15-6-7-20-28-12-16(8-10-25)29(20)13-15/h3-7,12-13H,8-11,25-26H2,1-2H3,(H,30,31)/b21-17?,27-14+ |
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| InChIKey | KFOMZVLROKMPKW-XNUIAQSUSA-N |
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| XLogP | 2.80 |
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| TPSA | 128.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 439.49 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid?
The IUPAC name of 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid (CID 160868243) is 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid.
What is the SMILES notation for 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid?
The canonical SMILES for 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid is C/N=C(\C)C(CCOc1c(F)cccc1-c1ccc2ncc(CCN)n2c1)=C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid?
The InChIKey is KFOMZVLROKMPKW-XNUIAQSUSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-14(27-2)17(21(26)23(30)31)9-11-32-22-18(4-3-5-19(22)24)15-6-7-20-28-12-16(8-10-25)29(20)13-15/h3-7,12-13H,8-11,25-26H2,1-2H3,(H,30,31)/b21-17?,27-14+.
What are the key properties of 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid?
2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid has a molecular weight of 439.49 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid is sourced from PubChem (CID 160868243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).