About N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide
N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide (PubChem CID 58236682) has the molecular formula C31H28ClFN6O2S
and a molecular weight of 603.12 g/mol. Its IUPAC name is N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide.
Molecular Properties
| Compound Name | N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide |
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| PubChem CID | 58236682 |
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| Molecular Formula | C31H28ClFN6O2S |
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| Molecular Weight | 603.12 g/mol |
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| Exact Mass | 602.17 |
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| IUPAC Name | N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide |
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| SMILES | Cc1nc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(Cl)c3)n2)s1 |
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| InChI | InChI=1S/C31H28ClFN6O2S/c1-19-35-28(21-5-4-6-23(17-21)36-30(40)20-7-9-22(33)10-8-20)29(42-19)26-13-14-34-31(38-26)37-24-11-12-27(25(32)18-24)41-16-15-39(2)3/h4-14,17-18H,15-16H2,1-3H3,(H,36,40)(H,34,37,38) |
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| InChIKey | ZBQFLYPMAJZLSA-UHFFFAOYSA-N |
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| XLogP | 7.30 |
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| TPSA | 92.27 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.12 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide (CID 58236682) is N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide is Cc1nc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(Cl)c3)n2)s1.
What is the InChIKey of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide?
The InChIKey is ZBQFLYPMAJZLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O2S/c1-19-35-28(21-5-4-6-23(17-21)36-30(40)20-7-9-22(33)10-8-20)29(42-19)26-13-14-34-31(38-26)37-24-11-12-27(25(32)18-24)41-16-15-39(2)3/h4-14,17-18H,15-16H2,1-3H3,(H,36,40)(H,34,37,38).
What are the key properties of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide?
N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide has a molecular weight of 603.12 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 58236682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).