About 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898886) has the molecular formula C36H25F5N4O2
and a molecular weight of 640.61 g/mol. Its IUPAC name is 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 66898886 |
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| Molecular Formula | C36H25F5N4O2 |
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| Molecular Weight | 640.61 g/mol |
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| Exact Mass | 640.19 |
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| IUPAC Name | 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccc(F)cc2F)c1OCc1ccccc1 |
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| InChI | InChI=1S/C36H25F5N4O2/c1-20-10-11-22(34(46)44-26-9-5-8-24(16-26)36(39,40)41)14-28(20)29-15-23-18-43-35(42)45-32(23)31(27-13-12-25(37)17-30(27)38)33(29)47-19-21-6-3-2-4-7-21/h2-18H,19H2,1H3,(H,44,46)(H2,42,43,45) |
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| InChIKey | PYJZZFZXEGFQSQ-UHFFFAOYSA-N |
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| XLogP | 8.98 |
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| TPSA | 90.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.61 |
| LogP ≤ 5 | 8.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898886) is 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccc(F)cc2F)c1OCc1ccccc1.
What is the InChIKey of 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PYJZZFZXEGFQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F5N4O2/c1-20-10-11-22(34(46)44-26-9-5-8-24(16-26)36(39,40)41)14-28(20)29-15-23-18-43-35(42)45-32(23)31(27-13-12-25(37)17-30(27)38)33(29)47-19-21-6-3-2-4-7-21/h2-18H,19H2,1H3,(H,44,46)(H2,42,43,45).
What are the key properties of 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 640.61 g/mol, XLogP of 8.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-8-(2,4-difluorophenyl)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).