About N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (PubChem CID 148967294) has the molecular formula C31H39N7O3
and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide |
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| PubChem CID | 148967294 |
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| Molecular Formula | C31H39N7O3 |
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| Molecular Weight | 557.70 g/mol |
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| Exact Mass | 557.31 |
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| IUPAC Name | N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)nc3OC)ccc2N2CCCCC2)ccc1C |
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| InChI | InChI=1S/C31H39N7O3/c1-5-29(39)33-25-21-23(10-9-22(25)2)41-31-26(37-15-7-6-8-16-37)12-13-27(34-31)32-24-11-14-28(35-30(24)40-4)38-19-17-36(3)18-20-38/h5,9-14,21H,1,6-8,15-20H2,2-4H3,(H,32,34)(H,33,39) |
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| InChIKey | PTEDRHAOUDENOU-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 95.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.70 |
| LogP ≤ 5 | 5.20 |
| 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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Analyze N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (CID 148967294) is N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)nc3OC)ccc2N2CCCCC2)ccc1C.
What is the InChIKey of N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
The InChIKey is PTEDRHAOUDENOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-5-29(39)33-25-21-23(10-9-22(25)2)41-31-26(37-15-7-6-8-16-37)12-13-27(34-31)32-24-11-14-28(35-30(24)40-4)38-19-17-36(3)18-20-38/h5,9-14,21H,1,6-8,15-20H2,2-4H3,(H,32,34)(H,33,39).
What are the key properties of N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?
N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide has a molecular weight of 557.70 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 148967294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).