About piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate (PubChem CID 166035788) has the molecular formula C24H24N8O2S
and a molecular weight of 488.58 g/mol. Its IUPAC name is piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate.
Molecular Properties
| Compound Name | piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate |
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| PubChem CID | 166035788 |
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| Molecular Formula | C24H24N8O2S |
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| Molecular Weight | 488.58 g/mol |
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| Exact Mass | 488.17 |
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| IUPAC Name | piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate |
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| SMILES | Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OC5CCNCC5)cs4)n3)n2)n1 |
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| InChI | InChI=1S/C24H24N8O2S/c1-15-3-2-4-18(28-15)22-26-11-7-19(30-22)29-20-8-12-27-24(31-20)32-21-13-16(14-35-21)23(33)34-17-5-9-25-10-6-17/h2-4,7-8,11-14,17,25H,5-6,9-10H2,1H3,(H2,26,27,29,30,31,32) |
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| InChIKey | ZUERHHLISAXILG-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 126.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.58 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The IUPAC name of piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate (CID 166035788) is piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OC5CCNCC5)cs4)n3)n2)n1.
What is the InChIKey of piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The InChIKey is ZUERHHLISAXILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-15-3-2-4-18(28-15)22-26-11-7-19(30-22)29-20-8-12-27-24(31-20)32-21-13-16(14-35-21)23(33)34-17-5-9-25-10-6-17/h2-4,7-8,11-14,17,25H,5-6,9-10H2,1H3,(H2,26,27,29,30,31,32).
What are the key properties of piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 166035788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).