About N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine
N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine (PubChem CID 122580311) has the molecular formula C38H38N6O2
and a molecular weight of 610.76 g/mol. Its IUPAC name is N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine |
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| PubChem CID | 122580311 |
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| Molecular Formula | C38H38N6O2 |
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| Molecular Weight | 610.76 g/mol |
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| Exact Mass | 610.31 |
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| IUPAC Name | N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine |
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| SMILES | COc1cc2c(NCCNc3cccc4ccccc34)nc(N3CCN(c4ccccc4)CC3)nc2cc1OCc1ccccc1 |
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| InChI | InChI=1S/C38H38N6O2/c1-45-35-25-32-34(26-36(35)46-27-28-11-4-2-5-12-28)41-38(44-23-21-43(22-24-44)30-15-6-3-7-16-30)42-37(32)40-20-19-39-33-18-10-14-29-13-8-9-17-31(29)33/h2-18,25-26,39H,19-24,27H2,1H3,(H,40,41,42) |
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| InChIKey | HXNSMBWOGXOKOZ-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 74.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.76 |
| LogP ≤ 5 | 7.22 |
| 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 N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The IUPAC name of N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine (CID 122580311) is N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine.
What is the SMILES notation for N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The canonical SMILES for N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine is COc1cc2c(NCCNc3cccc4ccccc34)nc(N3CCN(c4ccccc4)CC3)nc2cc1OCc1ccccc1.
What is the InChIKey of N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The InChIKey is HXNSMBWOGXOKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O2/c1-45-35-25-32-34(26-36(35)46-27-28-11-4-2-5-12-28)41-38(44-23-21-43(22-24-44)30-15-6-3-7-16-30)42-37(32)40-20-19-39-33-18-10-14-29-13-8-9-17-31(29)33/h2-18,25-26,39H,19-24,27H2,1H3,(H,40,41,42).
What are the key properties of N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?
N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine has a molecular weight of 610.76 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-methoxy-7-phenylmethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine is sourced from PubChem (CID 122580311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).