About 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 71273839) has the molecular formula C33H27FN6O2
and a molecular weight of 558.62 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one.
Molecular Properties
| Compound Name | 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one |
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| PubChem CID | 71273839 |
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| Molecular Formula | C33H27FN6O2 |
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| Molecular Weight | 558.62 g/mol |
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| Exact Mass | 558.22 |
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| IUPAC Name | 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one |
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| SMILES | Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cc(O)cc(F)c4)n(-c4ccccc4)c(=O)c23)ccn1 |
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| InChI | InChI=1S/C33H27FN6O2/c1-19-13-21(11-12-36-19)27-10-6-7-22-16-29(40(32(42)30(22)27)25-8-4-3-5-9-25)20(2)38-31-28(18-37-33(35)39-31)23-14-24(34)17-26(41)15-23/h3-18,20,41H,1-2H3,(H3,35,37,38,39)/t20-/m0/s1 |
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| InChIKey | KQHDJUTUYLFHQA-FQEVSTJZSA-N |
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| XLogP | 6.42 |
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| TPSA | 118.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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 | 558.62 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 71273839) is 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one is Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4-c4cc(O)cc(F)c4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is KQHDJUTUYLFHQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H27FN6O2/c1-19-13-21(11-12-36-19)27-10-6-7-22-16-29(40(32(42)30(22)27)25-8-4-3-5-9-25)20(2)38-31-28(18-37-33(35)39-31)23-14-24(34)17-26(41)15-23/h3-18,20,41H,1-2H3,(H3,35,37,38,39)/t20-/m0/s1.
What are the key properties of 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 558.62 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71273839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).