About tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129261884) has the molecular formula C28H35N9O2
and a molecular weight of 529.65 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 129261884 |
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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-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| SMILES | CN(C)c1ccnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1 |
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| InChI | InChI=1S/C28H35N9O2/c1-28(2,3)39-27(38)37-14-12-36(13-15-37)18-19-8-10-29-23(16-19)33-26-31-21-7-6-20(17-22(21)32-26)25-30-11-9-24(34-25)35(4)5/h6-11,16-17H,12-15,18H2,1-5H3,(H2,29,31,32,33) |
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| InChIKey | NBBQSKWLYZVEAE-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 115.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129261884) is tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CN(C)c1ccnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)n1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is NBBQSKWLYZVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-28(2,3)39-27(38)37-14-12-36(13-15-37)18-19-8-10-29-23(16-19)33-26-31-21-7-6-20(17-22(21)32-26)25-30-11-9-24(34-25)35(4)5/h6-11,16-17H,12-15,18H2,1-5H3,(H2,29,31,32,33).
What are the key properties of tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-[4-(dimethylamino)pyrimidin-2-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).