About (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
(E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87485379) has the molecular formula C27H32N6O5S
and a molecular weight of 552.66 g/mol. Its IUPAC name is (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide |
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| PubChem CID | 87485379 |
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| Molecular Formula | C27H32N6O5S |
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| Molecular Weight | 552.66 g/mol |
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| Exact Mass | 552.22 |
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| IUPAC Name | (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide |
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| SMILES | CN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NOC5CCCCO5)c4)cn3)ccn2)CC1 |
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| InChI | InChI=1S/C27H32N6O5S/c1-31-13-15-32(16-14-31)25-18-22(9-11-28-25)24-7-6-23(19-29-24)39(35,36)33-12-10-21(20-33)5-8-26(34)30-38-27-4-2-3-17-37-27/h5-12,18-20,27H,2-4,13-17H2,1H3,(H,30,34)/b8-5+ |
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| InChIKey | HTCNDAVUWKNZHH-VMPITWQZSA-N |
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| XLogP | 2.52 |
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| TPSA | 118.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 552.66 |
| LogP ≤ 5 | 2.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', '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 (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87485379) is (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is CN1CCN(c2cc(-c3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NOC5CCCCO5)c4)cn3)ccn2)CC1.
What is the InChIKey of (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is HTCNDAVUWKNZHH-VMPITWQZSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-31-13-15-32(16-14-31)25-18-22(9-11-28-25)24-7-6-23(19-29-24)39(35,36)33-12-10-21(20-33)5-8-26(34)30-38-27-4-2-3-17-37-27/h5-12,18-20,27H,2-4,13-17H2,1H3,(H,30,34)/b8-5+.
What are the key properties of (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 552.66 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-pyridinyl]sulfonyl]pyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87485379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).