About 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 56676977) has the molecular formula C26H30N8O2S
and a molecular weight of 518.65 g/mol. Its IUPAC name is 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide |
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| PubChem CID | 56676977 |
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| Molecular Formula | C26H30N8O2S |
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| Molecular Weight | 518.65 g/mol |
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| Exact Mass | 518.22 |
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| IUPAC Name | 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide |
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| SMILES | Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(Nc4cc(N5CCN(C)CC5)nc(C)n4)n[nH]3)c2)c1 |
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| InChI | InChI=1S/C26H30N8O2S/c1-18-6-4-9-22(14-18)37(35,36)32-21-8-5-7-20(15-21)23-16-25(31-30-23)29-24-17-26(28-19(2)27-24)34-12-10-33(3)11-13-34/h4-9,14-17,32H,10-13H2,1-3H3,(H2,27,28,29,30,31) |
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| InChIKey | ZEFQETLZQIQBNG-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 119.14 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
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.65 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (CID 56676977) is 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(Nc4cc(N5CCN(C)CC5)nc(C)n4)n[nH]3)c2)c1.
What is the InChIKey of 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is ZEFQETLZQIQBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2S/c1-18-6-4-9-22(14-18)37(35,36)32-21-8-5-7-20(15-21)23-16-25(31-30-23)29-24-17-26(28-19(2)27-24)34-12-10-33(3)11-13-34/h4-9,14-17,32H,10-13H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 518.65 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56676977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).