About 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine
4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine (PubChem CID 144821576) has the molecular formula C32H30N6O2
and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine.
Molecular Properties
| Compound Name | 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine |
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| PubChem CID | 144821576 |
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| Molecular Formula | C32H30N6O2 |
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| Molecular Weight | 530.63 g/mol |
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| Exact Mass | 530.24 |
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| IUPAC Name | 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine |
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| SMILES | CN1CCOCC1.Cc1cccc(Nc2cc(C#Cc3cnc4ccc(-c5ccc(C=O)cc5)nn34)ccn2)c1 |
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| InChI | InChI=1S/C27H19N5O.C5H11NO/c1-19-3-2-4-23(15-19)30-26-16-20(13-14-28-26)7-10-24-17-29-27-12-11-25(31-32(24)27)22-8-5-21(18-33)6-9-22;1-6-2-4-7-5-3-6/h2-6,8-9,11-18H,1H3,(H,28,30);2-5H2,1H3 |
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| InChIKey | IPOGZNLKUNTCSQ-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 84.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.63 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine?
The IUPAC name of 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine (CID 144821576) is 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine.
What is the SMILES notation for 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine?
The canonical SMILES for 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine is CN1CCOCC1.Cc1cccc(Nc2cc(C#Cc3cnc4ccc(-c5ccc(C=O)cc5)nn34)ccn2)c1.
What is the InChIKey of 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine?
The InChIKey is IPOGZNLKUNTCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O.C5H11NO/c1-19-3-2-4-23(15-19)30-26-16-20(13-14-28-26)7-10-24-17-29-27-12-11-25(31-32(24)27)22-8-5-21(18-33)6-9-22;1-6-2-4-7-5-3-6/h2-6,8-9,11-18H,1H3,(H,28,30);2-5H2,1H3.
What are the key properties of 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine?
4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine has a molecular weight of 530.63 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(3-methylanilino)-4-pyridinyl]ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde;4-methylmorpholine is sourced from PubChem (CID 144821576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).