About piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166035580) has the molecular formula C25H26N8O2S
and a molecular weight of 502.60 g/mol. Its IUPAC name is piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate |
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| PubChem CID | 166035580 |
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| Molecular Formula | C25H26N8O2S |
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| Molecular Weight | 502.60 g/mol |
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| Exact Mass | 502.19 |
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| IUPAC Name | piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate |
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| SMILES | Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCC5CCNCC5)c4)n3)n2)n1 |
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| InChI | InChI=1S/C25H26N8O2S/c1-16-3-2-4-19(29-16)23-27-11-7-21(32-23)31-22-8-12-28-25(33-22)30-18-13-20(36-15-18)24(34)35-14-17-5-9-26-10-6-17/h2-4,7-8,11-13,15,17,26H,5-6,9-10,14H2,1H3,(H2,27,28,30,31,32,33) |
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| InChIKey | JYNHFXPIGMCYIF-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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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 | 8 |
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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 | 502.60 |
| LogP ≤ 5 | 4.34 |
| 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-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 166035580) is piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCC5CCNCC5)c4)n3)n2)n1.
What is the InChIKey of piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is JYNHFXPIGMCYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2S/c1-16-3-2-4-19(29-16)23-27-11-7-21(32-23)31-22-8-12-28-25(33-22)30-18-13-20(36-15-18)24(34)35-14-17-5-9-26-10-6-17/h2-4,7-8,11-13,15,17,26H,5-6,9-10,14H2,1H3,(H2,27,28,30,31,32,33).
What are the key properties of piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166035580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).