About 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 71273680) has the molecular formula C34H28FN5O3
and a molecular weight of 573.63 g/mol. Its IUPAC name is 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one |
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| PubChem CID | 71273680 |
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| Molecular Formula | C34H28FN5O3 |
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| Molecular Weight | 573.63 g/mol |
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| Exact Mass | 573.22 |
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| IUPAC Name | 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one |
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| SMILES | COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccc(F)c(O)c4)n(-c4ccccc4)c(=O)c23)ccn1 |
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| InChI | InChI=1S/C34H28FN5O3/c1-20(38-33-27(19-37-21(2)39-33)22-12-13-28(35)30(41)17-22)29-16-24-8-7-11-26(23-14-15-36-31(18-23)43-3)32(24)34(42)40(29)25-9-5-4-6-10-25/h4-20,41H,1-3H3,(H,37,38,39)/t20-/m0/s1 |
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| InChIKey | ORUFTIMPAHLIHC-FQEVSTJZSA-N |
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| XLogP | 6.84 |
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| TPSA | 102.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 573.63 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 71273680) is 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccc(F)c(O)c4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is ORUFTIMPAHLIHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H28FN5O3/c1-20(38-33-27(19-37-21(2)39-33)22-12-13-28(35)30(41)17-22)29-16-24-8-7-11-26(23-14-15-36-31(18-23)43-3)32(24)34(42)40(29)25-9-5-4-6-10-25/h4-20,41H,1-3H3,(H,37,38,39)/t20-/m0/s1.
What are the key properties of 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 573.63 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[5-(4-fluoro-3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71273680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).