About 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978439) has the molecular formula C31H33N7O
and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine |
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| PubChem CID | 70978439 |
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| Molecular Formula | C31H33N7O |
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| Molecular Weight | 519.65 g/mol |
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| Exact Mass | 519.27 |
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| IUPAC Name | 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine |
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| SMILES | Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1 |
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| InChI | InChI=1S/C31H33N7O/c1-20-19-39-29-9-8-25(15-27(20)29)28-16-30(36-22(3)35-28)34-21(2)23-6-5-7-24(14-23)26-17-32-31(33-18-26)38-12-10-37(4)11-13-38/h5-9,14-19,21H,10-13H2,1-4H3,(H,34,35,36)/t21-/m0/s1 |
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| InChIKey | LXWMGHPVCFXNBT-NRFANRHFSA-N |
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| XLogP | 5.89 |
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| TPSA | 83.21 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.65 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine with MolForge
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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-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (CID 70978439) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(C)CC4)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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is LXWMGHPVCFXNBT-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33N7O/c1-20-19-39-29-9-8-25(15-27(20)29)28-16-30(36-22(3)35-28)34-21(2)23-6-5-7-24(14-23)26-17-32-31(33-18-26)38-12-10-37(4)11-13-38/h5-9,14-19,21H,10-13H2,1-4H3,(H,34,35,36)/t21-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 519.65 g/mol, XLogP of 5.89, 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-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).