About N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452617) has the molecular formula C34H29ClFN7O2
and a molecular weight of 622.10 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
Molecular Properties
| Compound Name | N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide |
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| PubChem CID | 59452617 |
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| Molecular Formula | C34H29ClFN7O2 |
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| Molecular Weight | 622.10 g/mol |
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| Exact Mass | 621.21 |
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| IUPAC Name | N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide |
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| SMILES | CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5cc(Cl)ccc5F)c4)nc4ccccn34)n2)c1 |
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| InChI | InChI=1S/C34H29ClFN7O2/c1-42(2)17-18-45-26-10-6-9-25(21-26)38-34-37-15-14-28(40-34)32-31(41-30-11-3-4-16-43(30)32)22-7-5-8-23(19-22)33(44)39-29-20-24(35)12-13-27(29)36/h3-16,19-21H,17-18H2,1-2H3,(H,39,44)(H,37,38,40) |
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| InChIKey | RHSLGSUTMGNNME-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 96.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.10 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452617) is N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5cc(Cl)ccc5F)c4)nc4ccccn34)n2)c1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is RHSLGSUTMGNNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFN7O2/c1-42(2)17-18-45-26-10-6-9-25(21-26)38-34-37-15-14-28(40-34)32-31(41-30-11-3-4-16-43(30)32)22-7-5-8-23(19-22)33(44)39-29-20-24(35)12-13-27(29)36/h3-16,19-21H,17-18H2,1-2H3,(H,39,44)(H,37,38,40).
What are the key properties of N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 622.10 g/mol, XLogP of 7.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).