About 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid
2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid (PubChem CID 86582609) has the molecular formula C28H25N7O3
and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid |
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| PubChem CID | 86582609 |
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| Molecular Formula | C28H25N7O3 |
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| Molecular Weight | 507.55 g/mol |
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| Exact Mass | 507.20 |
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| IUPAC Name | 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid |
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| SMILES | O=C(O)CNc1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1 |
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| InChI | InChI=1S/C28H25N7O3/c36-26(37)18-30-25-10-6-20(17-29-25)27-23(9-8-21-7-5-19-3-1-2-4-22(19)32-21)33-28-24(11-12-31-35(27)28)34-13-15-38-16-14-34/h1-12,17H,13-16,18H2,(H,29,30)(H,36,37)/b9-8+ |
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| InChIKey | WCSFUPNVELAOTD-CMDGGOBGSA-N |
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| XLogP | 3.84 |
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| TPSA | 117.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.55 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid (CID 86582609) is 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid is O=C(O)CNc1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1.
What is the InChIKey of 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid?
The InChIKey is WCSFUPNVELAOTD-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H25N7O3/c36-26(37)18-30-25-10-6-20(17-29-25)27-23(9-8-21-7-5-19-3-1-2-4-22(19)32-21)33-28-24(11-12-31-35(27)28)34-13-15-38-16-14-34/h1-12,17H,13-16,18H2,(H,29,30)(H,36,37)/b9-8+.
What are the key properties of 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid?
2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid has a molecular weight of 507.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86582609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).