About 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide
4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 127028312) has the molecular formula C30H33ClN6O3
and a molecular weight of 561.09 g/mol. Its IUPAC name is 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide.
Molecular Properties
| Compound Name | 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide |
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| PubChem CID | 127028312 |
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| Molecular Formula | C30H33ClN6O3 |
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| Molecular Weight | 561.09 g/mol |
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| Exact Mass | 560.23 |
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| IUPAC Name | 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide |
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| SMILES | COc1cc2c(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)ncnc2cc1OCCCN1CCN(C)CC1 |
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| InChI | InChI=1S/C30H33ClN6O3/c1-36-13-15-37(16-14-36)12-3-17-40-28-19-26-25(18-27(28)39-2)29(33-20-32-26)34-23-8-10-24(11-9-23)35-30(38)21-4-6-22(31)7-5-21/h4-11,18-20H,3,12-17H2,1-2H3,(H,35,38)(H,32,33,34) |
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| InChIKey | SYBFJVJKOITZFD-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 91.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 561.09 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide (CID 127028312) is 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4ccc(Cl)cc4)cc3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide?
The InChIKey is SYBFJVJKOITZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-36-13-15-37(16-14-36)12-3-17-40-28-19-26-25(18-27(28)39-2)29(33-20-32-26)34-23-8-10-24(11-9-23)35-30(38)21-4-6-22(31)7-5-21/h4-11,18-20H,3,12-17H2,1-2H3,(H,35,38)(H,32,33,34).
What are the key properties of 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide?
4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 561.09 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 127028312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).