About 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 167413222) has the molecular formula C20H34N9O5P
and a molecular weight of 511.52 g/mol. Its IUPAC name is 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.
Molecular Properties
| Compound Name | 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid |
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| PubChem CID | 167413222 |
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| Molecular Formula | C20H34N9O5P |
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| Molecular Weight | 511.52 g/mol |
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| Exact Mass | 511.24 |
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| IUPAC Name | 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid |
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| SMILES | O=P(O)(O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCO)nn3)n2)CC1 |
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| InChI | InChI=1S/C20H34N9O5P/c30-9-5-29-15-17(25-26-29)14-21-20-23-18(13-19(24-20)28-6-10-34-11-7-28)22-16-1-3-27(4-2-16)8-12-35(31,32)33/h13,15-16,30H,1-12,14H2,(H2,31,32,33)(H2,21,22,23,24) |
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| InChIKey | CIAIXOCMFCWMMC-UHFFFAOYSA-N |
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| XLogP | -0.44 |
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| TPSA | 174.02 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.52 |
| LogP ≤ 5 | -0.44 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (CID 167413222) is 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is O=P(O)(O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCO)nn3)n2)CC1.
What is the InChIKey of 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?
The InChIKey is CIAIXOCMFCWMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N9O5P/c30-9-5-29-15-17(25-26-29)14-21-20-23-18(13-19(24-20)28-6-10-34-11-7-28)22-16-1-3-27(4-2-16)8-12-35(31,32)33/h13,15-16,30H,1-12,14H2,(H2,31,32,33)(H2,21,22,23,24).
What are the key properties of 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?
2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid has a molecular weight of 511.52 g/mol, XLogP of -0.44, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167413222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).