About tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245332) has the molecular formula C31H38N8O3
and a molecular weight of 570.70 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 129245332 |
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| Molecular Formula | C31H38N8O3 |
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| Molecular Weight | 570.70 g/mol |
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| Exact Mass | 570.31 |
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| IUPAC Name | tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(N6CCOCC6)c5)cc4[nH]3)c2)CC1 |
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| InChI | InChI=1S/C31H38N8O3/c1-31(2,3)42-30(40)39-12-10-37(11-13-39)21-22-6-8-32-27(18-22)36-29-34-25-5-4-23(19-26(25)35-29)24-7-9-33-28(20-24)38-14-16-41-17-15-38/h4-9,18-20H,10-17,21H2,1-3H3,(H2,32,34,35,36) |
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| InChIKey | TYBANEQCDYHHKL-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 111.74 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.70 |
| LogP ≤ 5 | 4.65 |
| 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-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245332) is tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ccnc(N6CCOCC6)c5)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is TYBANEQCDYHHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-31(2,3)42-30(40)39-12-10-37(11-13-39)21-22-6-8-32-27(18-22)36-29-34-25-5-4-23(19-26(25)35-29)24-7-9-33-28(20-24)38-14-16-41-17-15-38/h4-9,18-20H,10-17,21H2,1-3H3,(H2,32,34,35,36).
What are the key properties of tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 570.70 g/mol, XLogP of 4.65, 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-(2-morpholin-4-yl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).