About tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245241) has the molecular formula C28H34N8O2
and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 129245241 |
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| Molecular Formula | C28H34N8O2 |
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| Molecular Weight | 514.63 g/mol |
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| Exact Mass | 514.28 |
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| IUPAC Name | tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| SMILES | CCc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1 |
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| InChI | InChI=1S/C28H34N8O2/c1-5-24-29-11-9-21(31-24)20-6-7-22-23(17-20)33-26(32-22)34-25-16-19(8-10-30-25)18-35-12-14-36(15-13-35)27(37)38-28(2,3)4/h6-11,16-17H,5,12-15,18H2,1-4H3,(H2,30,32,33,34) |
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| InChIKey | HKPFLEOOELRLIS-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 112.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.63 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245241) is tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CCc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is HKPFLEOOELRLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-5-24-29-11-9-21(31-24)20-6-7-22-23(17-20)33-26(32-22)34-25-16-19(8-10-30-25)18-35-12-14-36(15-13-35)27(37)38-28(2,3)4/h6-11,16-17H,5,12-15,18H2,1-4H3,(H2,30,32,33,34).
What are the key properties of tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-(2-ethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).