About benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 11714419) has the molecular formula C34H25F3N6O3S
and a molecular weight of 654.67 g/mol. Its IUPAC name is benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine |
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| PubChem CID | 11714419 |
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| Molecular Formula | C34H25F3N6O3S |
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| Molecular Weight | 654.67 g/mol |
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| Exact Mass | 654.17 |
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| IUPAC Name | benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine |
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| SMILES | FC(F)(F)c1ccc(Nc2cc(-c3ccc4cccnc4c3)nc(Cn3cnc4ccccc43)n2)cc1.O=S(=O)(O)c1ccccc1 |
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| InChI | InChI=1S/C28H19F3N6.C6H6O3S/c29-28(30,31)20-9-11-21(12-10-20)34-26-15-24(19-8-7-18-4-3-13-32-23(18)14-19)35-27(36-26)16-37-17-33-22-5-1-2-6-25(22)37;7-10(8,9)6-4-2-1-3-5-6/h1-15,17H,16H2,(H,34,35,36);1-5H,(H,7,8,9) |
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| InChIKey | KNOSDBBXOQDUBL-UHFFFAOYSA-N |
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| XLogP | 7.79 |
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| TPSA | 122.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 654.67 |
| LogP ≤ 5 | 7.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 11714419) is benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is FC(F)(F)c1ccc(Nc2cc(-c3ccc4cccnc4c3)nc(Cn3cnc4ccccc43)n2)cc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is KNOSDBBXOQDUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6.C6H6O3S/c29-28(30,31)20-9-11-21(12-10-20)34-26-15-24(19-8-7-18-4-3-13-32-23(18)14-19)35-27(36-26)16-37-17-33-22-5-1-2-6-25(22)37;7-10(8,9)6-4-2-1-3-5-6/h1-15,17H,16H2,(H,34,35,36);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine?
benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 654.67 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-(benzimidazol-1-ylmethyl)-6-quinolin-7-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11714419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).