About N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (PubChem CID 137017524) has the molecular formula C27H24N6O3
and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide |
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| PubChem CID | 137017524 |
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| Molecular Formula | C27H24N6O3 |
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| Molecular Weight | 480.53 g/mol |
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| Exact Mass | 480.19 |
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| IUPAC Name | N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide |
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| SMILES | COc1cc(-c2cc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)nc(C#N)n2)ccc1O |
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| InChI | InChI=1S/C27H24N6O3/c1-16-9-20(15-29-14-16)27(35)31-21-6-4-5-18(10-21)17(2)30-25-12-22(32-26(13-28)33-25)19-7-8-23(34)24(11-19)36-3/h4-12,14-15,17,34H,1-3H3,(H,31,35)(H,30,32,33)/t17-/m0/s1 |
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| InChIKey | VRRMNAOMHHQJNC-KRWDZBQOSA-N |
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| XLogP | 4.86 |
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| TPSA | 133.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 480.53 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (CID 137017524) is N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is COc1cc(-c2cc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)nc(C#N)n2)ccc1O.
What is the InChIKey of N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
The InChIKey is VRRMNAOMHHQJNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-16-9-20(15-29-14-16)27(35)31-21-6-4-5-18(10-21)17(2)30-25-12-22(32-26(13-28)33-25)19-7-8-23(34)24(11-19)36-3/h4-12,14-15,17,34H,1-3H3,(H,31,35)(H,30,32,33)/t17-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?
N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 137017524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).