About 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 5328945) has the molecular formula C27H31Cl2N5O4
and a molecular weight of 560.48 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile |
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| PubChem CID | 5328945 |
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| Molecular Formula | C27H31Cl2N5O4 |
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| Molecular Weight | 560.48 g/mol |
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| Exact Mass | 559.18 |
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| IUPAC Name | 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile |
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| SMILES | COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCO)CC4)c(OC)cc23)c(Cl)cc1Cl |
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| InChI | InChI=1S/C27H31Cl2N5O4/c1-36-24-15-23(20(28)13-21(24)29)32-27-18(16-30)17-31-22-14-26(25(37-2)12-19(22)27)38-11-3-4-33-5-7-34(8-6-33)9-10-35/h12-15,17,35H,3-11H2,1-2H3,(H,31,32) |
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| InChIKey | GCFYFSXVZCZHBK-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 103.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.48 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile (CID 5328945) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(CCO)CC4)c(OC)cc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is GCFYFSXVZCZHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-36-24-15-23(20(28)13-21(24)29)32-27-18(16-30)17-31-22-14-26(25(37-2)12-19(22)27)38-11-3-4-33-5-7-34(8-6-33)9-10-35/h12-15,17,35H,3-11H2,1-2H3,(H,31,32).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 560.48 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).