About 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one
1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one (PubChem CID 58441334) has the molecular formula C28H34N8O2
and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one.
Molecular Properties
| Compound Name | 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one |
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| PubChem CID | 58441334 |
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| Molecular Formula | C28H34N8O2 |
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| Molecular Weight | 514.63 g/mol |
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| Exact Mass | 514.28 |
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| IUPAC Name | 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one |
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| SMILES | CC(C)=CC(=O)CN1CCN(c2ccc(-c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)cn2)CC1 |
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| InChI | InChI=1S/C28H34N8O2/c1-20(2)13-24(37)19-34-5-7-35(8-6-34)26-4-3-21(16-30-26)22-14-25(23-17-31-28(29)32-18-23)33-27(15-22)36-9-11-38-12-10-36/h3-4,13-18H,5-12,19H2,1-2H3,(H2,29,31,32) |
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| InChIKey | GGPZOGALFFLWAL-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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| TPSA | 113.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.63 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one?
The IUPAC name of 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one (CID 58441334) is 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one?
The canonical SMILES for 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one is CC(C)=CC(=O)CN1CCN(c2ccc(-c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one?
The InChIKey is GGPZOGALFFLWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-20(2)13-24(37)19-34-5-7-35(8-6-34)26-4-3-21(16-30-26)22-14-25(23-17-31-28(29)32-18-23)33-27(15-22)36-9-11-38-12-10-36/h3-4,13-18H,5-12,19H2,1-2H3,(H2,29,31,32).
What are the key properties of 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one?
1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one has a molecular weight of 514.63 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpent-3-en-2-one is sourced from PubChem (CID 58441334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).