About [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine
[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine (PubChem CID 129077145) has the molecular formula C28H28FN7O2
and a molecular weight of 513.58 g/mol. Its IUPAC name is [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine.
Molecular Properties
| Compound Name | [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine |
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| PubChem CID | 129077145 |
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| Molecular Formula | C28H28FN7O2 |
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| Molecular Weight | 513.58 g/mol |
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| Exact Mass | 513.23 |
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| IUPAC Name | [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine |
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| SMILES | COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1ncn(C3(C)CCN(CN)CC3)c12 |
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| InChI | InChI=1S/C28H28FN7O2/c1-28(6-10-35(16-30)11-7-28)36-17-34-24-15-33-23-14-22(29)20(13-21(23)26(24)36)19-5-4-18(12-25(19)37-2)38-27-31-8-3-9-32-27/h3-5,8-9,12-15,17H,6-7,10-11,16,30H2,1-2H3 |
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| InChIKey | BMXFUNFINPKQQT-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 104.21 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.58 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine?
The IUPAC name of [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine (CID 129077145) is [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine.
What is the SMILES notation for [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine?
The canonical SMILES for [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine is COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1ncn(C3(C)CCN(CN)CC3)c12.
What is the InChIKey of [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine?
The InChIKey is BMXFUNFINPKQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-28(6-10-35(16-30)11-7-28)36-17-34-24-15-33-23-14-22(29)20(13-21(23)26(24)36)19-5-4-18(12-25(19)37-2)38-27-31-8-3-9-32-27/h3-5,8-9,12-15,17H,6-7,10-11,16,30H2,1-2H3.
What are the key properties of [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine?
[4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine has a molecular weight of 513.58 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-fluoro-8-(2-methoxy-4-pyrimidin-2-yloxyphenyl)imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]methanamine is sourced from PubChem (CID 129077145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).