About [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
[4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate (PubChem CID 10240254) has the molecular formula C26H24FN7O3S
and a molecular weight of 533.59 g/mol. Its IUPAC name is [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate |
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| PubChem CID | 10240254 |
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| Molecular Formula | C26H24FN7O3S |
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| Molecular Weight | 533.59 g/mol |
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| Exact Mass | 533.16 |
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| IUPAC Name | [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate |
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| SMILES | CN(c1ccc2c(c1)nc(Nc1ccc(F)cc1)n2C)c1ccnc(Nc2ccc(OS(C)(=O)=O)cc2)n1 |
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| InChI | InChI=1S/C26H24FN7O3S/c1-33(24-14-15-28-25(32-24)29-18-8-11-21(12-9-18)37-38(3,35)36)20-10-13-23-22(16-20)31-26(34(23)2)30-19-6-4-17(27)5-7-19/h4-16H,1-3H3,(H,30,31)(H,28,29,32) |
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| InChIKey | DEALAAPCCVAXRV-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 114.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.59 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The IUPAC name of [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate (CID 10240254) is [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The canonical SMILES for [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate is CN(c1ccc2c(c1)nc(Nc1ccc(F)cc1)n2C)c1ccnc(Nc2ccc(OS(C)(=O)=O)cc2)n1.
What is the InChIKey of [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The InChIKey is DEALAAPCCVAXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3S/c1-33(24-14-15-28-25(32-24)29-18-8-11-21(12-9-18)37-38(3,35)36)20-10-13-23-22(16-20)31-26(34(23)2)30-19-6-4-17(27)5-7-19/h4-16H,1-3H3,(H,30,31)(H,28,29,32).
What are the key properties of [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
[4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate has a molecular weight of 533.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate is sourced from PubChem (CID 10240254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).