About 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpentane-1,2-dione
1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpentane-1,2-dione (PubChem CID 58441563) has the molecular formula C28H34N8O3
and a molecular weight of 530.63 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-methylpentane-1,2-dione.
Molecular Properties
| Compound Name | 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpentane-1,2-dione |
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| PubChem CID | 58441563 |
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| Molecular Formula | C28H34N8O3 |
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| Molecular Weight | 530.63 g/mol |
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| Exact Mass | 530.28 |
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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-methylpentane-1,2-dione |
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| SMILES | CC(C)CC(=O)C(=O)N1CCN(c2ccc(-c3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3)cn2)CC1 |
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| InChI | InChI=1S/C28H34N8O3/c1-19(2)13-24(37)27(38)36-7-5-34(6-8-36)25-4-3-20(16-30-25)21-14-23(22-17-31-28(29)32-18-22)33-26(15-21)35-9-11-39-12-10-35/h3-4,14-19H,5-13H2,1-2H3,(H2,29,31,32) |
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| InChIKey | IETMXXAKTWMPGA-UHFFFAOYSA-N |
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| XLogP | 2.28 |
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| TPSA | 130.67 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.63 |
| LogP ≤ 5 | 2.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', '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-methylpentane-1,2-dione?
The IUPAC name of 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpentane-1,2-dione (CID 58441563) is 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpentane-1,2-dione.
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-methylpentane-1,2-dione?
The canonical SMILES for 1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpentane-1,2-dione is CC(C)CC(=O)C(=O)N1CCN(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-methylpentane-1,2-dione?
The InChIKey is IETMXXAKTWMPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-19(2)13-24(37)27(38)36-7-5-34(6-8-36)25-4-3-20(16-30-25)21-14-23(22-17-31-28(29)32-18-22)33-26(15-21)35-9-11-39-12-10-35/h3-4,14-19H,5-13H2,1-2H3,(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-methylpentane-1,2-dione?
1-[4-[5-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]-4-methylpentane-1,2-dione has a molecular weight of 530.63 g/mol, XLogP of 2.28, 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-methylpentane-1,2-dione is sourced from PubChem (CID 58441563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).