About 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol
1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol (PubChem CID 58996910) has the molecular formula C28H31BrN4O3
and a molecular weight of 551.49 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol.
Molecular Properties
| Compound Name | 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol |
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| PubChem CID | 58996910 |
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| Molecular Formula | C28H31BrN4O3 |
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| Molecular Weight | 551.49 g/mol |
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| Exact Mass | 550.16 |
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| IUPAC Name | 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol |
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| SMILES | C#CCOc1nc(Nc2cccc(OCC(O)CN3CCC(Cc4ccccc4)CC3)c2)ncc1Br |
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| InChI | InChI=1S/C28H31BrN4O3/c1-2-15-35-27-26(29)18-30-28(32-27)31-23-9-6-10-25(17-23)36-20-24(34)19-33-13-11-22(12-14-33)16-21-7-4-3-5-8-21/h1,3-10,17-18,22,24,34H,11-16,19-20H2,(H,30,31,32) |
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| InChIKey | CFTJYCMHSVPXNX-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 79.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.49 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol (CID 58996910) is 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol is C#CCOc1nc(Nc2cccc(OCC(O)CN3CCC(Cc4ccccc4)CC3)c2)ncc1Br.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?
The InChIKey is CFTJYCMHSVPXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3/c1-2-15-35-27-26(29)18-30-28(32-27)31-23-9-6-10-25(17-23)36-20-24(34)19-33-13-11-22(12-14-33)16-21-7-4-3-5-8-21/h1,3-10,17-18,22,24,34H,11-16,19-20H2,(H,30,31,32).
What are the key properties of 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?
1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol has a molecular weight of 551.49 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol is sourced from PubChem (CID 58996910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).