About 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride
3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride (PubChem CID 86682710) has the molecular formula C23H23ClN6O2
and a molecular weight of 450.93 g/mol. Its IUPAC name is 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride.
Molecular Properties
| Compound Name | 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride |
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| PubChem CID | 86682710 |
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| Molecular Formula | C23H23ClN6O2 |
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| Molecular Weight | 450.93 g/mol |
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| Exact Mass | 450.16 |
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| IUPAC Name | 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride |
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| SMILES | C[C@@H]1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1.Cl |
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| InChI | InChI=1S/C23H22N6O2.ClH/c1-15-5-4-11-28(15)21-9-3-8-20(26-21)25-19-14-18(27-29-12-10-24-22(19)29)16-6-2-7-17(13-16)23(30)31;/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,25,26)(H,30,31);1H/t15-;/m1./s1 |
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| InChIKey | OQWMGUSMOHUHGV-XFULWGLBSA-N |
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| XLogP | 4.64 |
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| TPSA | 95.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 450.93 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride?
The IUPAC name of 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride (CID 86682710) is 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride is C[C@@H]1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1.Cl.
What is the InChIKey of 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride?
The InChIKey is OQWMGUSMOHUHGV-XFULWGLBSA-N. The full InChI is InChI=1S/C23H22N6O2.ClH/c1-15-5-4-11-28(15)21-9-3-8-20(26-21)25-19-14-18(27-29-12-10-24-22(19)29)16-6-2-7-17(13-16)23(30)31;/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,25,26)(H,30,31);1H/t15-;/m1./s1.
What are the key properties of 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride?
3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride has a molecular weight of 450.93 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 86682710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).