About N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 118889453) has the molecular formula C25H31ClFN7O2S
and a molecular weight of 548.09 g/mol. Its IUPAC name is N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide |
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| PubChem CID | 118889453 |
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| Molecular Formula | C25H31ClFN7O2S |
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| Molecular Weight | 548.09 g/mol |
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| Exact Mass | 547.19 |
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| IUPAC Name | N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide |
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| SMILES | CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)n3)cc2)CC1 |
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| InChI | InChI=1S/C25H31ClFN7O2S/c1-25(2,3)37(35,36)32-22-15-18(7-10-20(22)26)29-23-21(27)16-28-24(31-23)30-17-5-8-19(9-6-17)34-13-11-33(4)12-14-34/h5-10,15-16,32H,11-14H2,1-4H3,(H2,28,29,30,31) |
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| InChIKey | RSCLTKOSMAXRNQ-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 102.49 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.09 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (CID 118889453) is N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c4)n3)cc2)CC1.
What is the InChIKey of N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is RSCLTKOSMAXRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN7O2S/c1-25(2,3)37(35,36)32-22-15-18(7-10-20(22)26)29-23-21(27)16-28-24(31-23)30-17-5-8-19(9-6-17)34-13-11-33(4)12-14-34/h5-10,15-16,32H,11-14H2,1-4H3,(H2,28,29,30,31).
What are the key properties of N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 548.09 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 118889453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).