About 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 167427022) has the molecular formula C24H28ClN5O2
and a molecular weight of 453.97 g/mol. Its IUPAC name is 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane.
Molecular Properties
| Compound Name | 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane |
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| PubChem CID | 167427022 |
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| Molecular Formula | C24H28ClN5O2 |
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| Molecular Weight | 453.97 g/mol |
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| Exact Mass | 453.19 |
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| IUPAC Name | 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane |
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| SMILES | Clc1cc(N2CCC3(CCCO3)CC2)c(C#Cc2ncc(CN3CCOCC3)cn2)cn1 |
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| InChI | InChI=1S/C24H28ClN5O2/c25-22-14-21(30-7-5-24(6-8-30)4-1-11-32-24)20(17-26-22)2-3-23-27-15-19(16-28-23)18-29-9-12-31-13-10-29/h14-17H,1,4-13,18H2 |
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| InChIKey | WGCHWCNNFHCVMY-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 63.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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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 | 453.97 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane (CID 167427022) is 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane is Clc1cc(N2CCC3(CCCO3)CC2)c(C#Cc2ncc(CN3CCOCC3)cn2)cn1.
What is the InChIKey of 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is WGCHWCNNFHCVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c25-22-14-21(30-7-5-24(6-8-30)4-1-11-32-24)20(17-26-22)2-3-23-27-15-19(16-28-23)18-29-9-12-31-13-10-29/h14-17H,1,4-13,18H2.
What are the key properties of 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane?
8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 453.97 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-5-[2-[5-(morpholin-4-ylmethyl)pyrimidin-2-yl]ethynyl]-4-pyridinyl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 167427022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).