About N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide
N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 23728587) has the molecular formula C29H32FN7O2
and a molecular weight of 529.62 g/mol. Its IUPAC name is N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide |
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| PubChem CID | 23728587 |
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| Molecular Formula | C29H32FN7O2 |
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| Molecular Weight | 529.62 g/mol |
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| Exact Mass | 529.26 |
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| IUPAC Name | N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide |
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| SMILES | Cc1ncc(-c2nc(Nc3ccc(C(=O)N(Cc4ccccc4)C(C)C)nc3)ncc2F)n1C1CCOCC1 |
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| InChI | InChI=1S/C29H32FN7O2/c1-19(2)36(18-21-7-5-4-6-8-21)28(38)25-10-9-22(15-32-25)34-29-33-16-24(30)27(35-29)26-17-31-20(3)37(26)23-11-13-39-14-12-23/h4-10,15-17,19,23H,11-14,18H2,1-3H3,(H,33,34,35) |
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| InChIKey | XGOXJRQESOESLO-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 98.06 Ų |
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| H-Bond Donors | 1 |
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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 | 529.62 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide (CID 23728587) is N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide is Cc1ncc(-c2nc(Nc3ccc(C(=O)N(Cc4ccccc4)C(C)C)nc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is XGOXJRQESOESLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-19(2)36(18-21-7-5-4-6-8-21)28(38)25-10-9-22(15-32-25)34-29-33-16-24(30)27(35-29)26-17-31-20(3)37(26)23-11-13-39-14-12-23/h4-10,15-17,19,23H,11-14,18H2,1-3H3,(H,33,34,35).
What are the key properties of N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide?
N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 23728587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).