C111H123F12N17O13S — CID 159754900
N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide (PubChem CID 159754900) has the molecular formula C111H123F12N17O13S and a molecular weight of 2163.35 g/mol. Its IUPAC name is N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide.
| Compound Name | N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide |
|---|---|
| PubChem CID | 159754900 |
| Molecular Formula | C111H123F12N17O13S |
| Molecular Weight | 2163.35 g/mol |
| Exact Mass | 2161.90 |
| IUPAC Name | N-[3-amino-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide;N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide;(2S)-2,3-diamino-N-[3-[2-(dimethylamino)ethyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]propanamide |
| SMILES | CCOc1ccc(-n2c(C(CCN)N(CCCN3CCCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNC(=O)[C@@H](N)CN)N(CCN(C)C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.CCOc1ccc(-n2c(C(CCNS(=O)(=O)Cc3ccccc3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1 |
| InChI | InChI=1S/C41H43F4N5O6S.C35H41F4N7O4.C35H39F4N5O3/c1-2-56-32-15-13-31(14-16-32)50-39(47-36-11-7-6-10-33(36)40(50)52)37(18-19-46-57(53,54)28-29-8-4-3-5-9-29)49(21-20-48-22-24-55-25-23-48)38(51)27-30-12-17-34(35(42)26-30)41(43,44)45;1-4-50-24-12-10-23(11-13-24)46-32(43-29-8-6-5-7-25(29)34(46)49)30(15-16-42-33(48)28(41)21-40)45(18-17-44(2)3)31(47)20-22-9-14-26(27(36)19-22)35(37,38)39;1-2-47-26-13-11-25(12-14-26)44-33(41-30-9-4-3-8-27(30)34(44)46)31(16-17-40)43(21-7-20-42-18-5-6-19-42)32(45)23-24-10-15-28(29(36)22-24)35(37,38)39/h3-17,26,37,46H,2,18-25,27-28H2,1H3;5-14,19,28,30H,4,15-18,20-21,40-41H2,1-3H3,(H,42,48);3-4,8-15,22,31H,2,5-7,16-21,23,40H2,1H3/t;28-,30?;/m.0./s1 |
| InChIKey | NEDBNTLTJWCWOO-GYYUZXTESA-N |
| XLogP | 15.19 |
| TPSA | 365.57 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2163.35 |
| LogP ≤ 5 | 15.19 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |