About 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 174155457) has the molecular formula C39H30N6O4
and a molecular weight of 646.71 g/mol. Its IUPAC name is 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid |
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| PubChem CID | 174155457 |
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| Molecular Formula | C39H30N6O4 |
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| Molecular Weight | 646.71 g/mol |
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| Exact Mass | 646.23 |
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| IUPAC Name | 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid |
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| SMILES | Cc1cncc(Oc2ccc(/C=N\OCc3ccc(-c4nc5cc(-c6ccccc6)ccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)n1 |
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| InChI | InChI=1S/C39H30N6O4/c1-26-22-40-24-36(42-26)49-34-17-9-27(10-18-34)23-41-48-25-28-7-11-30(12-8-28)37-38(43-33-15-13-31(14-16-33)39(46)47)45-20-19-32(21-35(45)44-37)29-5-3-2-4-6-29/h2-24,43H,25H2,1H3,(H,46,47)/b41-23- |
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| InChIKey | QMKFGDOHYDXCRU-PTZDRTPLSA-N |
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| XLogP | 8.55 |
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| TPSA | 123.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 646.71 |
| LogP ≤ 5 | 8.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 174155457) is 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is Cc1cncc(Oc2ccc(/C=N\OCc3ccc(-c4nc5cc(-c6ccccc6)ccn5c4Nc4ccc(C(=O)O)cc4)cc3)cc2)n1.
What is the InChIKey of 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
The InChIKey is QMKFGDOHYDXCRU-PTZDRTPLSA-N. The full InChI is InChI=1S/C39H30N6O4/c1-26-22-40-24-36(42-26)49-34-17-9-27(10-18-34)23-41-48-25-28-7-11-30(12-8-28)37-38(43-33-15-13-31(14-16-33)39(46)47)45-20-19-32(21-35(45)44-37)29-5-3-2-4-6-29/h2-24,43H,25H2,1H3,(H,46,47)/b41-23-.
What are the key properties of 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?
4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 646.71 g/mol, XLogP of 8.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[(Z)-[4-(6-methylpyrazin-2-yl)oxyphenyl]methylideneamino]oxymethyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 174155457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).