About N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide
N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide (PubChem CID 122537892) has the molecular formula C41H32ClN7O2
and a molecular weight of 690.21 g/mol. Its IUPAC name is N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide |
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| PubChem CID | 122537892 |
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| Molecular Formula | C41H32ClN7O2 |
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| Molecular Weight | 690.21 g/mol |
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| Exact Mass | 689.23 |
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| IUPAC Name | N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide |
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| SMILES | COc1ccc(Cn2c(-c3ccc(NC(C)=O)cc3)nc3cc(Nc4ncc(Cl)c(-c5cn(-c6ccccc6)c6ccccc56)n4)ccc32)cc1 |
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| InChI | InChI=1S/C41H32ClN7O2/c1-26(50)44-29-16-14-28(15-17-29)40-46-36-22-30(18-21-38(36)49(40)24-27-12-19-32(51-2)20-13-27)45-41-43-23-35(42)39(47-41)34-25-48(31-8-4-3-5-9-31)37-11-7-6-10-33(34)37/h3-23,25H,24H2,1-2H3,(H,44,50)(H,43,45,47) |
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| InChIKey | RDQALSDLMYRBAT-UHFFFAOYSA-N |
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| XLogP | 9.52 |
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| TPSA | 98.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 690.21 |
| LogP ≤ 5 | 9.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide (CID 122537892) is N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide is COc1ccc(Cn2c(-c3ccc(NC(C)=O)cc3)nc3cc(Nc4ncc(Cl)c(-c5cn(-c6ccccc6)c6ccccc56)n4)ccc32)cc1.
What is the InChIKey of N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide?
The InChIKey is RDQALSDLMYRBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32ClN7O2/c1-26(50)44-29-16-14-28(15-17-29)40-46-36-22-30(18-21-38(36)49(40)24-27-12-19-32(51-2)20-13-27)45-41-43-23-35(42)39(47-41)34-25-48(31-8-4-3-5-9-31)37-11-7-6-10-33(34)37/h3-23,25H,24H2,1-2H3,(H,44,50)(H,43,45,47).
What are the key properties of N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide?
N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide has a molecular weight of 690.21 g/mol, XLogP of 9.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 122537892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).