About tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245487) has the molecular formula C28H32ClN7O2
and a molecular weight of 534.06 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 129245487 |
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| Molecular Formula | C28H32ClN7O2 |
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| Molecular Weight | 534.06 g/mol |
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| Exact Mass | 533.23 |
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| IUPAC Name | tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| SMILES | Cc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c1Cl |
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| InChI | InChI=1S/C28H32ClN7O2/c1-18-25(29)21(8-10-30-18)20-5-6-22-23(16-20)33-26(32-22)34-24-15-19(7-9-31-24)17-35-11-13-36(14-12-35)27(37)38-28(2,3)4/h5-10,15-16H,11-14,17H2,1-4H3,(H2,31,32,33,34) |
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| InChIKey | QESONCOIKJFSHR-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 99.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.06 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245487) is tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is Cc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c1Cl.
What is the InChIKey of tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is QESONCOIKJFSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-18-25(29)21(8-10-30-18)20-5-6-22-23(16-20)33-26(32-22)34-24-15-19(7-9-31-24)17-35-11-13-36(14-12-35)27(37)38-28(2,3)4/h5-10,15-16H,11-14,17H2,1-4H3,(H2,31,32,33,34).
What are the key properties of tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 534.06 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).