About 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide
5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide (PubChem CID 134299040) has the molecular formula C54H42Cl2N10O6
and a molecular weight of 997.90 g/mol. Its IUPAC name is 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide.
Molecular Properties
| Compound Name | 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide |
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| PubChem CID | 134299040 |
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| Molecular Formula | C54H42Cl2N10O6 |
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| Molecular Weight | 997.90 g/mol |
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| Exact Mass | 996.27 |
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| IUPAC Name | 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide |
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| SMILES | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C(=O)NCc3ccncn3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)NCc3ccncn3)cc2Cl)c1C |
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| InChI | InChI=1S/C54H42Cl2N10O6/c1-33-39(29-71-51-17-49(69-27-37-13-35(19-57)21-61-23-37)45(15-47(51)55)53(67)63-25-41-9-11-59-31-65-41)5-3-7-43(33)44-8-4-6-40(34(44)2)30-72-52-18-50(70-28-38-14-36(20-58)22-62-24-38)46(16-48(52)56)54(68)64-26-42-10-12-60-32-66-42/h3-18,21-24,31-32H,25-30H2,1-2H3,(H,63,67)(H,64,68) |
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| InChIKey | STRNCWMCFJVLER-UHFFFAOYSA-N |
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| XLogP | 9.57 |
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| TPSA | 220.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 997.90 |
| LogP ≤ 5 | 9.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Analyze 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The IUPAC name of 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide (CID 134299040) is 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide.
What is the SMILES notation for 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The canonical SMILES for 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C(=O)NCc3ccncn3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)NCc3ccncn3)cc2Cl)c1C.
What is the InChIKey of 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
The InChIKey is STRNCWMCFJVLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42Cl2N10O6/c1-33-39(29-71-51-17-49(69-27-37-13-35(19-57)21-61-23-37)45(15-47(51)55)53(67)63-25-41-9-11-59-31-65-41)5-3-7-43(33)44-8-4-6-40(34(44)2)30-72-52-18-50(70-28-38-14-36(20-58)22-62-24-38)46(16-48(52)56)54(68)64-26-42-10-12-60-32-66-42/h3-18,21-24,31-32H,25-30H2,1-2H3,(H,63,67)(H,64,68).
What are the key properties of 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide?
5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide has a molecular weight of 997.90 g/mol, XLogP of 9.57, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide is sourced from PubChem (CID 134299040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).