About N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 118351854) has the molecular formula C33H38N8O2
and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide |
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| PubChem CID | 118351854 |
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| Molecular Formula | C33H38N8O2 |
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| Molecular Weight | 578.72 g/mol |
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| Exact Mass | 578.31 |
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| IUPAC Name | N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4ccccc4c3)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1 |
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| InChI | InChI=1S/C33H38N8O2/c1-4-32(42)36-28-20-29(38-33-34-12-9-27(37-33)24-19-23-7-5-6-8-26(23)35-22-24)31(43-3)21-30(28)41-13-10-25(11-14-41)40-17-15-39(2)16-18-40/h4-9,12,19-22,25H,1,10-11,13-18H2,2-3H3,(H,36,42)(H,34,37,38) |
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| InChIKey | HOYODZALIGSUEF-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 98.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 578.72 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (CID 118351854) is N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4ccccc4c3)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is HOYODZALIGSUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O2/c1-4-32(42)36-28-20-29(38-33-34-12-9-27(37-33)24-19-23-7-5-6-8-26(23)35-22-24)31(43-3)21-30(28)41-13-10-25(11-14-41)40-17-15-39(2)16-18-40/h4-9,12,19-22,25H,1,10-11,13-18H2,2-3H3,(H,36,42)(H,34,37,38).
What are the key properties of N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 578.72 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[(4-quinolin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118351854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).