About 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol
2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol (PubChem CID 170627976) has the molecular formula C26H29N7O2
and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol.
Molecular Properties
| Compound Name | 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol |
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| PubChem CID | 170627976 |
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| Molecular Formula | C26H29N7O2 |
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| Molecular Weight | 471.57 g/mol |
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| Exact Mass | 471.24 |
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| IUPAC Name | 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol |
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| SMILES | CN(C)CC#Cc1nccc(N2CC3CCC(C2)C3Oc2cc(-c3ccccc3O)nnc2N)n1 |
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| InChI | InChI=1S/C26H29N7O2/c1-32(2)13-5-8-23-28-12-11-24(29-23)33-15-17-9-10-18(16-33)25(17)35-22-14-20(30-31-26(22)27)19-6-3-4-7-21(19)34/h3-4,6-7,11-12,14,17-18,25,34H,9-10,13,15-16H2,1-2H3,(H2,27,31) |
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| InChIKey | WEEZOYGFGLBDEN-UHFFFAOYSA-N |
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| XLogP | 2.43 |
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| TPSA | 113.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 471.57 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol (CID 170627976) is 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol is CN(C)CC#Cc1nccc(N2CC3CCC(C2)C3Oc2cc(-c3ccccc3O)nnc2N)n1.
What is the InChIKey of 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol?
The InChIKey is WEEZOYGFGLBDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-32(2)13-5-8-23-28-12-11-24(29-23)33-15-17-9-10-18(16-33)25(17)35-22-14-20(30-31-26(22)27)19-6-3-4-7-21(19)34/h3-4,6-7,11-12,14,17-18,25,34H,9-10,13,15-16H2,1-2H3,(H2,27,31).
What are the key properties of 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol?
2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol has a molecular weight of 471.57 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).