About 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol
5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol (PubChem CID 143963917) has the molecular formula C26H24N6O2
and a molecular weight of 452.52 g/mol. Its IUPAC name is 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol.
Molecular Properties
| Compound Name | 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol |
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| PubChem CID | 143963917 |
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| Molecular Formula | C26H24N6O2 |
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| Molecular Weight | 452.52 g/mol |
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| Exact Mass | 452.20 |
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| IUPAC Name | 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol |
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| SMILES | [H]/N=C(\C#CC(C)O)c1c(N)ncnc1NCc1cc2ccccc2nc1-c1ccccc1OC |
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| InChI | InChI=1S/C26H24N6O2/c1-16(33)11-12-20(27)23-25(28)30-15-31-26(23)29-14-18-13-17-7-3-5-9-21(17)32-24(18)19-8-4-6-10-22(19)34-2/h3-10,13,15-16,27,33H,14H2,1-2H3,(H3,28,29,30,31)/b27-20+ |
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| InChIKey | SBAQXJJSKXEPCY-NHFJDJAPSA-N |
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| XLogP | 3.65 |
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| TPSA | 130.03 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 452.52 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol?
The IUPAC name of 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol (CID 143963917) is 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol.
What is the SMILES notation for 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol?
The canonical SMILES for 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol is [H]/N=C(\C#CC(C)O)c1c(N)ncnc1NCc1cc2ccccc2nc1-c1ccccc1OC.
What is the InChIKey of 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol?
The InChIKey is SBAQXJJSKXEPCY-NHFJDJAPSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-16(33)11-12-20(27)23-25(28)30-15-31-26(23)29-14-18-13-17-7-3-5-9-21(17)32-24(18)19-8-4-6-10-22(19)34-2/h3-10,13,15-16,27,33H,14H2,1-2H3,(H3,28,29,30,31)/b27-20+.
What are the key properties of 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol?
5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol has a molecular weight of 452.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-6-[[2-(2-methoxyphenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-5-iminopent-3-yn-2-ol is sourced from PubChem (CID 143963917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).