About 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine
2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine (PubChem CID 118025373) has the molecular formula C33H26ClN7O
and a molecular weight of 572.07 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine.
Molecular Properties
| Compound Name | 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine |
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| PubChem CID | 118025373 |
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| Molecular Formula | C33H26ClN7O |
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| Molecular Weight | 572.07 g/mol |
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| Exact Mass | 571.19 |
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| IUPAC Name | 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine |
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| SMILES | COc1ccc(Cn2c(-c3ccc(N)cc3)nc3cc(Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)ccc32)cc1 |
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| InChI | InChI=1S/C33H26ClN7O/c1-42-24-13-6-20(7-14-24)19-41-30-15-12-23(16-29(30)39-32(41)21-8-10-22(35)11-9-21)38-33-37-18-27(34)31(40-33)26-17-36-28-5-3-2-4-25(26)28/h2-18,36H,19,35H2,1H3,(H,37,38,40) |
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| InChIKey | VZAPOCHFISKTCJ-UHFFFAOYSA-N |
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| XLogP | 7.68 |
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| TPSA | 106.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 572.07 |
| LogP ≤ 5 | 7.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine?
The IUPAC name of 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine (CID 118025373) is 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine.
What is the SMILES notation for 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine?
The canonical SMILES for 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine is COc1ccc(Cn2c(-c3ccc(N)cc3)nc3cc(Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)ccc32)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine?
The InChIKey is VZAPOCHFISKTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN7O/c1-42-24-13-6-20(7-14-24)19-41-30-15-12-23(16-29(30)39-32(41)21-8-10-22(35)11-9-21)38-33-37-18-27(34)31(40-33)26-17-36-28-5-3-2-4-25(26)28/h2-18,36H,19,35H2,1H3,(H,37,38,40).
What are the key properties of 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine?
2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine has a molecular weight of 572.07 g/mol, XLogP of 7.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]benzimidazol-5-amine is sourced from PubChem (CID 118025373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).