About ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 44572150) has the molecular formula C23H35N7O3S
and a molecular weight of 489.65 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate |
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| PubChem CID | 44572150 |
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| Molecular Formula | C23H35N7O3S |
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| Molecular Weight | 489.65 g/mol |
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| Exact Mass | 489.25 |
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| IUPAC Name | ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate |
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| SMILES | CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(N(C)C)CC3)n2)nc1C |
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| InChI | InChI=1S/C23H35N7O3S/c1-5-33-21(32)20-15(2)24-23(34-20)27-22-25-18(29-10-6-16(7-11-29)28(3)4)14-19(26-22)30-12-8-17(31)9-13-30/h14,16-17,31H,5-13H2,1-4H3,(H,24,25,26,27) |
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| InChIKey | NWLFMBMMASAEIP-UHFFFAOYSA-N |
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| XLogP | 2.65 |
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| TPSA | 106.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.65 |
| LogP ≤ 5 | 2.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 44572150) is ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(N(C)C)CC3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NWLFMBMMASAEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O3S/c1-5-33-21(32)20-15(2)24-23(34-20)27-22-25-18(29-10-6-16(7-11-29)28(3)4)14-19(26-22)30-12-8-17(31)9-13-30/h14,16-17,31H,5-13H2,1-4H3,(H,24,25,26,27).
What are the key properties of ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 489.65 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 44572150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).