About [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
[4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 10232905) has the molecular formula C34H39BrN6O
and a molecular weight of 627.63 g/mol. Its IUPAC name is [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone |
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| PubChem CID | 10232905 |
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| Molecular Formula | C34H39BrN6O |
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| Molecular Weight | 627.63 g/mol |
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| Exact Mass | 626.24 |
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| IUPAC Name | [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone |
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| SMILES | Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(Br)c4cccnc34)CC2)CC1 |
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| InChI | InChI=1S/C34H39BrN6O/c1-24-31(25(2)38-23-37-24)33(42)39-20-15-34(3,16-21-39)40-18-13-27(14-19-40)41(22-26-8-5-4-6-9-26)30-12-11-29(35)28-10-7-17-36-32(28)30/h4-12,17,23,27H,13-16,18-22H2,1-3H3 |
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| InChIKey | QNKDSMXUJNMEFU-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 65.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.63 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 10232905) is [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(Br)c4cccnc34)CC2)CC1.
What is the InChIKey of [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is QNKDSMXUJNMEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrN6O/c1-24-31(25(2)38-23-37-24)33(42)39-20-15-34(3,16-21-39)40-18-13-27(14-19-40)41(22-26-8-5-4-6-9-26)30-12-11-29(35)28-10-7-17-36-32(28)30/h4-12,17,23,27H,13-16,18-22H2,1-3H3.
What are the key properties of [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 627.63 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[benzyl-(5-bromoquinolin-8-yl)amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 10232905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).