About tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245564) has the molecular formula C29H36N8O3
and a molecular weight of 544.66 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 129245564 |
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| Molecular Formula | C29H36N8O3 |
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| Molecular Weight | 544.66 g/mol |
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| Exact Mass | 544.29 |
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| IUPAC Name | tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(C(C)(C)O)ncn5)cc4[nH]3)c2)CC1 |
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| InChI | InChI=1S/C29H36N8O3/c1-28(2,3)40-27(38)37-12-10-36(11-13-37)17-19-8-9-30-25(14-19)35-26-33-21-7-6-20(15-23(21)34-26)22-16-24(29(4,5)39)32-18-31-22/h6-9,14-16,18,39H,10-13,17H2,1-5H3,(H2,30,33,34,35) |
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| InChIKey | SANSYOWBBGDIHB-UHFFFAOYSA-N |
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| XLogP | 4.44 |
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| TPSA | 132.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.66 |
| LogP ≤ 5 | 4.44 |
| 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-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245564) is tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(C(C)(C)O)ncn5)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is SANSYOWBBGDIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-28(2,3)40-27(38)37-12-10-36(11-13-37)17-19-8-9-30-25(14-19)35-26-33-21-7-6-20(15-23(21)34-26)22-16-24(29(4,5)39)32-18-31-22/h6-9,14-16,18,39H,10-13,17H2,1-5H3,(H2,30,33,34,35).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 4.44, 6 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-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).