About 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea (PubChem CID 164900914) has the molecular formula C35H34ClN5O4
and a molecular weight of 624.14 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea.
Molecular Properties
| Compound Name | 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea |
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| PubChem CID | 164900914 |
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| Molecular Formula | C35H34ClN5O4 |
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| Molecular Weight | 624.14 g/mol |
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| Exact Mass | 623.23 |
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| IUPAC Name | 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea |
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| SMILES | COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1 |
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| InChI | InChI=1S/C35H34ClN5O4/c1-43-32-21-28-31(22-33(32)44-19-7-18-41-16-5-6-17-41)37-23-38-34(28)45-27-14-15-30(29(36)20-27)40-35(42)39-26-12-10-25(11-13-26)24-8-3-2-4-9-24/h2-4,8-15,20-23H,5-7,16-19H2,1H3,(H2,39,40,42) |
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| InChIKey | LKWJIINNTXDWNN-UHFFFAOYSA-N |
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| XLogP | 8.26 |
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| TPSA | 97.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.14 |
| LogP ≤ 5 | 8.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea (CID 164900914) is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea?
The InChIKey is LKWJIINNTXDWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O4/c1-43-32-21-28-31(22-33(32)44-19-7-18-41-16-5-6-17-41)37-23-38-34(28)45-27-14-15-30(29(36)20-27)40-35(42)39-26-12-10-25(11-13-26)24-8-3-2-4-9-24/h2-4,8-15,20-23H,5-7,16-19H2,1H3,(H2,39,40,42).
What are the key properties of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea?
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea has a molecular weight of 624.14 g/mol, XLogP of 8.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 164900914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).