About methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate
methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate (PubChem CID 134152247) has the molecular formula C27H34N6O5
and a molecular weight of 522.61 g/mol. Its IUPAC name is methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate.
Molecular Properties
| Compound Name | methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate |
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| PubChem CID | 134152247 |
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| Molecular Formula | C27H34N6O5 |
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| Molecular Weight | 522.61 g/mol |
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| Exact Mass | 522.26 |
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| IUPAC Name | methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate |
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| SMILES | COC(=O)CNC(=O)c1ccc(Nc2ncnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)cc1 |
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| InChI | InChI=1S/C27H34N6O5/c1-32-10-12-33(13-11-32)9-4-14-38-24-16-22-21(15-23(24)36-2)26(30-18-29-22)31-20-7-5-19(6-8-20)27(35)28-17-25(34)37-3/h5-8,15-16,18H,4,9-14,17H2,1-3H3,(H,28,35)(H,29,30,31) |
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| InChIKey | AHWBQKARTYIOQF-UHFFFAOYSA-N |
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| XLogP | 2.30 |
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| TPSA | 118.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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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 | 522.61 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate (CID 134152247) is methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(Nc2ncnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)cc1.
What is the InChIKey of methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate?
The InChIKey is AHWBQKARTYIOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-32-10-12-33(13-11-32)9-4-14-38-24-16-22-21(15-23(24)36-2)26(30-18-29-22)31-20-7-5-19(6-8-20)27(35)28-17-25(34)37-3/h5-8,15-16,18H,4,9-14,17H2,1-3H3,(H,28,35)(H,29,30,31).
What are the key properties of methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate has a molecular weight of 522.61 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 134152247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).