About N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide
N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide (PubChem CID 143646186) has the molecular formula C32H37N7O4S
and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide |
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| PubChem CID | 143646186 |
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| Molecular Formula | C32H37N7O4S |
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| Molecular Weight | 615.76 g/mol |
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| Exact Mass | 615.26 |
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| IUPAC Name | N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide |
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| SMILES | CC(=O)/C=C(/C)C1C=C(C(=O)Nc2cccc(-c3cc(Nc4ccc(N5CCN(CCO)CC5)nn4)c(=O)n(C)c3)c2C)S1 |
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| InChI | InChI=1S/C32H37N7O4S/c1-20(16-21(2)41)27-18-28(44-27)31(42)34-25-7-5-6-24(22(25)3)23-17-26(32(43)37(4)19-23)33-29-8-9-30(36-35-29)39-12-10-38(11-13-39)14-15-40/h5-9,16-19,27,40H,10-15H2,1-4H3,(H,33,35)(H,34,42)/b20-16- |
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| InChIKey | UNEFBFSELLFFPQ-SILNSSARSA-N |
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| XLogP | 3.48 |
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| TPSA | 132.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.76 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide?
The IUPAC name of N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide (CID 143646186) is N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide.
What is the SMILES notation for N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide?
The canonical SMILES for N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide is CC(=O)/C=C(/C)C1C=C(C(=O)Nc2cccc(-c3cc(Nc4ccc(N5CCN(CCO)CC5)nn4)c(=O)n(C)c3)c2C)S1.
What is the InChIKey of N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide?
The InChIKey is UNEFBFSELLFFPQ-SILNSSARSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-20(16-21(2)41)27-18-28(44-27)31(42)34-25-7-5-6-24(22(25)3)23-17-26(32(43)37(4)19-23)33-29-8-9-30(36-35-29)39-12-10-38(11-13-39)14-15-40/h5-9,16-19,27,40H,10-15H2,1-4H3,(H,33,35)(H,34,42)/b20-16-.
What are the key properties of N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide?
N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide has a molecular weight of 615.76 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-2-[(Z)-4-oxopent-2-en-2-yl]-2H-thiete-4-carboxamide is sourced from PubChem (CID 143646186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).