About N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide
N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 118889618) has the molecular formula C27H34FN7O2S
and a molecular weight of 539.68 g/mol. Its IUPAC name is N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide |
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| PubChem CID | 118889618 |
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| Molecular Formula | C27H34FN7O2S |
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| Molecular Weight | 539.68 g/mol |
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| Exact Mass | 539.25 |
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| IUPAC Name | N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide |
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| SMILES | Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2C)cc1S(=O)(=O)NC1CCC1 |
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| InChI | InChI=1S/C27H34FN7O2S/c1-18-7-8-22(16-25(18)38(36,37)33-20-5-4-6-20)30-26-19(2)17-29-27(32-26)31-21-9-10-24(23(28)15-21)35-13-11-34(3)12-14-35/h7-10,15-17,20,33H,4-6,11-14H2,1-3H3,(H2,29,30,31,32) |
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| InChIKey | SZMAFJKDFXIRMK-UHFFFAOYSA-N |
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| XLogP | 4.30 |
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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 | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.68 |
| LogP ≤ 5 | 4.30 |
| 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-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide (CID 118889618) is N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2C)cc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is SZMAFJKDFXIRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O2S/c1-18-7-8-22(16-25(18)38(36,37)33-20-5-4-6-20)30-26-19(2)17-29-27(32-26)31-21-9-10-24(23(28)15-21)35-13-11-34(3)12-14-35/h7-10,15-17,20,33H,4-6,11-14H2,1-3H3,(H2,29,30,31,32).
What are the key properties of N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide?
N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 539.68 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 118889618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).