About N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide
N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 58829317) has the molecular formula C28H26F4N6O
and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide |
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| PubChem CID | 58829317 |
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| Molecular Formula | C28H26F4N6O |
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| Molecular Weight | 538.55 g/mol |
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| Exact Mass | 538.21 |
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| IUPAC Name | N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide |
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| SMILES | CN(C)[C@H]1CCN(c2ccc(C(F)(F)F)cc2C(=O)Nc2cc(-c3ccc4nc(N)ncc4c3)ccc2F)C1 |
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| InChI | InChI=1S/C28H26F4N6O/c1-37(2)20-9-10-38(15-20)25-8-5-19(28(30,31)32)13-21(25)26(39)35-24-12-17(3-6-22(24)29)16-4-7-23-18(11-16)14-34-27(33)36-23/h3-8,11-14,20H,9-10,15H2,1-2H3,(H,35,39)(H2,33,34,36)/t20-/m0/s1 |
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| InChIKey | BAPKTCIREPTVPP-FQEVSTJZSA-N |
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| XLogP | 5.43 |
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| TPSA | 87.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.55 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide (CID 58829317) is N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide is CN(C)[C@H]1CCN(c2ccc(C(F)(F)F)cc2C(=O)Nc2cc(-c3ccc4nc(N)ncc4c3)ccc2F)C1.
What is the InChIKey of N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is BAPKTCIREPTVPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26F4N6O/c1-37(2)20-9-10-38(15-20)25-8-5-19(28(30,31)32)13-21(25)26(39)35-24-12-17(3-6-22(24)29)16-4-7-23-18(11-16)14-34-27(33)36-23/h3-8,11-14,20H,9-10,15H2,1-2H3,(H,35,39)(H2,33,34,36)/t20-/m0/s1.
What are the key properties of N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide?
N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 538.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).