About methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate
methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate (PubChem CID 167413182) has the molecular formula C23H37N9O4
and a molecular weight of 503.61 g/mol. Its IUPAC name is methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate |
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| PubChem CID | 167413182 |
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| Molecular Formula | C23H37N9O4 |
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| Molecular Weight | 503.61 g/mol |
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| Exact Mass | 503.30 |
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| IUPAC Name | methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate |
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| SMILES | COC(=O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCO)nn3)n2)CC1 |
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| InChI | InChI=1S/C23H37N9O4/c1-35-22(34)5-9-30-7-3-18(4-8-30)25-20-15-21(31-10-13-36-14-11-31)27-23(26-20)24-16-19-17-32(29-28-19)6-2-12-33/h15,17-18,33H,2-14,16H2,1H3,(H2,24,25,26,27) |
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| InChIKey | ZAWRFJBYMASGNS-UHFFFAOYSA-N |
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| XLogP | 0.34 |
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| TPSA | 142.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.61 |
| LogP ≤ 5 | 0.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate (CID 167413182) is methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCO)nn3)n2)CC1.
What is the InChIKey of methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate?
The InChIKey is ZAWRFJBYMASGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N9O4/c1-35-22(34)5-9-30-7-3-18(4-8-30)25-20-15-21(31-10-13-36-14-11-31)27-23(26-20)24-16-19-17-32(29-28-19)6-2-12-33/h15,17-18,33H,2-14,16H2,1H3,(H2,24,25,26,27).
What are the key properties of methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate?
methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate has a molecular weight of 503.61 g/mol, XLogP of 0.34, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]propanoate is sourced from PubChem (CID 167413182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).