About 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 164622381) has the molecular formula C31H30N6O3S
and a molecular weight of 566.69 g/mol. Its IUPAC name is 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone |
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| PubChem CID | 164622381 |
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| Molecular Formula | C31H30N6O3S |
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| Molecular Weight | 566.69 g/mol |
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| Exact Mass | 566.21 |
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| IUPAC Name | 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccccc45)n3)cc2)CC1 |
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| InChI | InChI=1S/C31H30N6O3S/c1-22-7-13-26(14-8-22)41(39,40)37-21-28(27-5-3-4-6-30(27)37)29-15-16-32-31(34-29)33-24-9-11-25(12-10-24)36-19-17-35(18-20-36)23(2)38/h3-16,21H,17-20H2,1-2H3,(H,32,33,34) |
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| InChIKey | XWAXWDPAAMQUQH-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 100.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.69 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| 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 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 164622381) is 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccccc45)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is XWAXWDPAAMQUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3S/c1-22-7-13-26(14-8-22)41(39,40)37-21-28(27-5-3-4-6-30(27)37)29-15-16-32-31(34-29)33-24-9-11-25(12-10-24)36-19-17-35(18-20-36)23(2)38/h3-16,21H,17-20H2,1-2H3,(H,32,33,34).
What are the key properties of 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 566.69 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164622381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).