About 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127037121) has the molecular formula C30H30N6O2
and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine |
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| PubChem CID | 127037121 |
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| Molecular Formula | C30H30N6O2 |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.24 |
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| IUPAC Name | 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine |
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| SMILES | Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCOCC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1 |
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| InChI | InChI=1S/C30H30N6O2/c1-19-18-38-28-8-7-24(14-26(19)28)27-15-29(35-21(3)34-27)33-20(2)22-5-4-6-23(13-22)25-16-31-30(32-17-25)36-9-11-37-12-10-36/h4-8,13-18,20H,9-12H2,1-3H3,(H,33,34,35)/t20-/m0/s1 |
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| InChIKey | NXDOABVJKSBEHF-FQEVSTJZSA-N |
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| XLogP | 5.97 |
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| TPSA | 89.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.61 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine (CID 127037121) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCOCC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is NXDOABVJKSBEHF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-19-18-38-28-8-7-24(14-26(19)28)27-15-29(35-21(3)34-27)33-20(2)22-5-4-6-23(13-22)25-16-31-30(32-17-25)36-9-11-37-12-10-36/h4-8,13-18,20H,9-12H2,1-3H3,(H,33,34,35)/t20-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 506.61 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127037121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).