About N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide
N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 54581020) has the molecular formula C26H31BrClN7O
and a molecular weight of 572.94 g/mol. Its IUPAC name is N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide.
Molecular Properties
| Compound Name | N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide |
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| PubChem CID | 54581020 |
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| Molecular Formula | C26H31BrClN7O |
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| Molecular Weight | 572.94 g/mol |
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| Exact Mass | 571.15 |
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| IUPAC Name | N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide |
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| SMILES | CCN(Cc1ccncc1Br)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1 |
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| InChI | InChI=1S/C26H31BrClN7O/c1-2-34(18-21-8-10-29-17-23(21)27)25(36)19-33-13-15-35(16-14-33)24-9-12-31-26(32-24)30-11-7-20-3-5-22(28)6-4-20/h3-6,8-10,12,17H,2,7,11,13-16,18-19H2,1H3,(H,30,31,32) |
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| InChIKey | MLTPNRWKWZEDMK-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 77.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 572.94 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide (CID 54581020) is N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide is CCN(Cc1ccncc1Br)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is MLTPNRWKWZEDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN7O/c1-2-34(18-21-8-10-29-17-23(21)27)25(36)19-33-13-15-35(16-14-33)24-9-12-31-26(32-24)30-11-7-20-3-5-22(28)6-4-20/h3-6,8-10,12,17H,2,7,11,13-16,18-19H2,1H3,(H,30,31,32).
What are the key properties of N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide?
N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 572.94 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-pyridinyl)methyl]-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 54581020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).