About N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (PubChem CID 46890253) has the molecular formula C34H34N8O
and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.
Molecular Properties
| Compound Name | N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine |
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| PubChem CID | 46890253 |
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| Molecular Formula | C34H34N8O |
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| Molecular Weight | 570.70 g/mol |
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| Exact Mass | 570.29 |
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| IUPAC Name | N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine |
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| SMILES | CCN1CCC(CNc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)CC1 |
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| InChI | InChI=1S/C34H34N8O/c1-2-42-20-16-23(17-21-42)22-37-33-36-19-15-28(38-33)26-10-7-18-35-32(26)43-31-14-13-27(24-8-3-4-9-25(24)31)39-34-40-29-11-5-6-12-30(29)41-34/h3-15,18-19,23H,2,16-17,20-22H2,1H3,(H,36,37,38)(H2,39,40,41) |
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| InChIKey | QSIAXFKUFXOHHK-UHFFFAOYSA-N |
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| XLogP | 7.25 |
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| TPSA | 103.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.70 |
| LogP ≤ 5 | 7.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine (CID 46890253) is N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is CCN1CCC(CNc2nccc(-c3cccnc3Oc3ccc(Nc4nc5ccccc5[nH]4)c4ccccc34)n2)CC1.
What is the InChIKey of N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
The InChIKey is QSIAXFKUFXOHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O/c1-2-42-20-16-23(17-21-42)22-37-33-36-19-15-28(38-33)26-10-7-18-35-32(26)43-31-14-13-27(24-8-3-4-9-25(24)31)39-34-40-29-11-5-6-12-30(29)41-34/h3-15,18-19,23H,2,16-17,20-22H2,1H3,(H,36,37,38)(H2,39,40,41).
What are the key properties of N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine?
N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine has a molecular weight of 570.70 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[(1-ethylpiperidin-4-yl)methylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 46890253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).