About 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone
2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone (PubChem CID 87834150) has the molecular formula C29H34ClFN6O4
and a molecular weight of 585.08 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone |
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| PubChem CID | 87834150 |
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| Molecular Formula | C29H34ClFN6O4 |
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| Molecular Weight | 585.08 g/mol |
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| Exact Mass | 584.23 |
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| IUPAC Name | 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone |
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| SMILES | COc1cc2cncnc2cc1N(OCC1CCN(C(=O)CN2CCN(C(C)=O)CC2)CC1)c1ccc(Cl)cc1F |
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| InChI | InChI=1S/C29H34ClFN6O4/c1-20(38)35-11-9-34(10-12-35)17-29(39)36-7-5-21(6-8-36)18-41-37(26-4-3-23(30)14-24(26)31)27-15-25-22(13-28(27)40-2)16-32-19-33-25/h3-4,13-16,19,21H,5-12,17-18H2,1-2H3 |
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| InChIKey | CXRISNIFEREYIN-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 91.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 585.08 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone (CID 87834150) is 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone is COc1cc2cncnc2cc1N(OCC1CCN(C(=O)CN2CCN(C(C)=O)CC2)CC1)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is CXRISNIFEREYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-20(38)35-11-9-34(10-12-35)17-29(39)36-7-5-21(6-8-36)18-41-37(26-4-3-23(30)14-24(26)31)27-15-25-22(13-28(27)40-2)16-32-19-33-25/h3-4,13-16,19,21H,5-12,17-18H2,1-2H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 585.08 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[4-[(4-chloro-2-fluoro-N-(6-methoxyquinazolin-7-yl)anilino)oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 87834150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).