About N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (PubChem CID 162650418) has the molecular formula C25H30N8O
and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide |
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| PubChem CID | 162650418 |
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| Molecular Formula | C25H30N8O |
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| Molecular Weight | 458.57 g/mol |
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| Exact Mass | 458.25 |
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| IUPAC Name | N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(CC)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 |
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| InChI | InChI=1S/C25H30N8O/c1-4-19-16-23(31-30-19)28-22-17-24(33-14-12-32(3)13-15-33)29-21(27-22)11-8-18-6-9-20(10-7-18)26-25(34)5-2/h5-11,16-17H,2,4,12-15H2,1,3H3,(H,26,34)(H2,27,28,29,30,31)/b11-8+ |
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| InChIKey | HRQGADAAASFLQJ-DHZHZOJOSA-N |
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| XLogP | 3.55 |
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| TPSA | 102.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 458.57 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide (CID 162650418) is N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(/C=C/c2nc(Nc3cc(CC)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
The InChIKey is HRQGADAAASFLQJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H30N8O/c1-4-19-16-23(31-30-19)28-22-17-24(33-14-12-32(3)13-15-33)29-21(27-22)11-8-18-6-9-20(10-7-18)26-25(34)5-2/h5-11,16-17H,2,4,12-15H2,1,3H3,(H,26,34)(H2,27,28,29,30,31)/b11-8+.
What are the key properties of N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide?
N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide has a molecular weight of 458.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162650418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).