About N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide
N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 150967523) has the molecular formula C31H38N6O3
and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide |
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| PubChem CID | 150967523 |
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| Molecular Formula | C31H38N6O3 |
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| Molecular Weight | 542.68 g/mol |
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| Exact Mass | 542.30 |
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| IUPAC Name | N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)c1 |
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| InChI | InChI=1S/C31H38N6O3/c1-4-30(38)32-23-9-8-10-25(21-23)40-31-27(37-15-6-5-7-16-37)13-14-29(34-31)33-26-12-11-24(22-28(26)39-3)36-19-17-35(2)18-20-36/h4,8-14,21-22H,1,5-7,15-20H2,2-3H3,(H,32,38)(H,33,34) |
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| InChIKey | LNKCHNIZIPLRTG-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 82.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.68 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide (CID 150967523) is N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)c1.
What is the InChIKey of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide?
The InChIKey is LNKCHNIZIPLRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-4-30(38)32-23-9-8-10-25(21-23)40-31-27(37-15-6-5-7-16-37)13-14-29(34-31)33-26-12-11-24(22-28(26)39-3)36-19-17-35(2)18-20-36/h4,8-14,21-22H,1,5-7,15-20H2,2-3H3,(H,32,38)(H,33,34).
What are the key properties of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide?
N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 542.68 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 150967523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).