About N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127024843) has the molecular formula C31H28N6O2
and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine |
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| PubChem CID | 127024843 |
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| Molecular Formula | C31H28N6O2 |
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| Molecular Weight | 516.61 g/mol |
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| Exact Mass | 516.23 |
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| IUPAC Name | N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine |
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| SMILES | Cc1nc(N[C@@H](C)c2cccc(-c3cnc(NCc4ccoc4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1 |
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| InChI | InChI=1S/C31H28N6O2/c1-19-17-39-29-8-7-25(12-27(19)29)28-13-30(37-21(3)36-28)35-20(2)23-5-4-6-24(11-23)26-15-33-31(34-16-26)32-14-22-9-10-38-18-22/h4-13,15-18,20H,14H2,1-3H3,(H,32,33,34)(H,35,36,37)/t20-/m0/s1 |
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| InChIKey | OIWGYXQXVZWSGS-FQEVSTJZSA-N |
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| XLogP | 7.34 |
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| TPSA | 101.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.61 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127024843) is N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(NCc4ccoc4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is OIWGYXQXVZWSGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H28N6O2/c1-19-17-39-29-8-7-25(12-27(19)29)28-13-30(37-21(3)36-28)35-20(2)23-5-4-6-24(11-23)26-15-33-31(34-16-26)32-14-22-9-10-38-18-22/h4-13,15-18,20H,14H2,1-3H3,(H,32,33,34)(H,35,36,37)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 516.61 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[2-(furan-3-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127024843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).