About N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 10311893) has the molecular formula C27H33N7O4S
and a molecular weight of 551.67 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide |
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| PubChem CID | 10311893 |
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| Molecular Formula | C27H33N7O4S |
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| Molecular Weight | 551.67 g/mol |
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| Exact Mass | 551.23 |
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| IUPAC Name | N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide |
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| SMILES | CN1CCN(Cc2cccc(-c3ccc(S(=O)(=O)N4CCN(c5ncc(C(=O)NO)cn5)CC4)cc3)c2)CC1 |
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| InChI | InChI=1S/C27H33N7O4S/c1-31-9-11-32(12-10-31)20-21-3-2-4-23(17-21)22-5-7-25(8-6-22)39(37,38)34-15-13-33(14-16-34)27-28-18-24(19-29-27)26(35)30-36/h2-8,17-19,36H,9-16,20H2,1H3,(H,30,35) |
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| InChIKey | YGTRHIVMDPIVGB-UHFFFAOYSA-N |
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| XLogP | 1.52 |
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| TPSA | 122.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.67 |
| LogP ≤ 5 | 1.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 10311893) is N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is CN1CCN(Cc2cccc(-c3ccc(S(=O)(=O)N4CCN(c5ncc(C(=O)NO)cn5)CC4)cc3)c2)CC1.
What is the InChIKey of N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is YGTRHIVMDPIVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-31-9-11-32(12-10-31)20-21-3-2-4-23(17-21)22-5-7-25(8-6-22)39(37,38)34-15-13-33(14-16-34)27-28-18-24(19-29-27)26(35)30-36/h2-8,17-19,36H,9-16,20H2,1H3,(H,30,35).
What are the key properties of N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[4-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10311893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).