About tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129261707) has the molecular formula C28H35N9O2
and a molecular weight of 529.65 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 129261707 |
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| Molecular Formula | C28H35N9O2 |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.29 |
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| IUPAC Name | tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| SMILES | CCNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1 |
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| InChI | InChI=1S/C28H35N9O2/c1-5-29-24-16-22(31-18-32-24)20-6-7-21-23(15-20)34-26(33-21)35-25-14-19(8-9-30-25)17-36-10-12-37(13-11-36)27(38)39-28(2,3)4/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H,29,31,32)(H2,30,33,34,35) |
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| InChIKey | VAHSTMDDKFPTFN-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 124.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.65 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129261707) is tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CCNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is VAHSTMDDKFPTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-5-29-24-16-22(31-18-32-24)20-6-7-21-23(15-20)34-26(33-21)35-25-14-19(8-9-30-25)17-36-10-12-37(13-11-36)27(38)39-28(2,3)4/h6-9,14-16,18H,5,10-13,17H2,1-4H3,(H,29,31,32)(H2,30,33,34,35).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-[6-(ethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).