C144H131F15N22O14S5 — CID 158622197
[4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane (PubChem CID 158622197) has the molecular formula C144H131F15N22O14S5 and a molecular weight of 2839.08 g/mol. Its IUPAC name is [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane.
| Compound Name | [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane |
|---|---|
| PubChem CID | 158622197 |
| Molecular Formula | C144H131F15N22O14S5 |
| Molecular Weight | 2839.08 g/mol |
| Exact Mass | 2836.86 |
| IUPAC Name | [4-[2-(3-amino-4-methylphenyl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl acetate;bis(4-(cyclopropylamino)-N-[5-[2-[4-ethyl-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide);4-(cyclopropylamino)-N-[5-[2-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)-N-[2-methyl-5-[2-[4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide;4-(cyclopropylamino)thieno[3,2-d]pyrimidine-7-carboxylic acid;methane |
| SMILES | C.CC(=O)OCc1ccc(CC(=O)c2ccc(C)c(N)c2)cc1C(F)(F)F.CCc1ccc(CC(=O)c2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc1C(F)(F)F.CCc1ccc(CC(=O)c2ccc(C)c(NC(=O)c3csc4c(NC5CC5)ncnc34)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Cc2ccc(CO)c(C(F)(F)F)c2)cc1NC(=O)c1csc2c(NC3CC3)ncnc12.Cc1cn(Cc2ccc(CC(=O)c3ccc(C)c(NC(=O)c4csc5c(NC6CC6)ncnc45)c3)cc2C(F)(F)F)cn1.O=C(O)c1csc2c(NC3CC3)ncnc12 |
| InChI | InChI=1S/C31H27F3N6O2S.2C28H25F3N4O2S.C27H23F3N4O3S.C19H18F3NO3.C10H9N3O2S.CH4/c1-17-3-5-20(11-25(17)39-30(42)23-14-43-28-27(23)35-15-36-29(28)38-22-7-8-22)26(41)10-19-4-6-21(24(9-19)31(32,33)34)13-40-12-18(2)37-16-40;2*1-3-17-7-5-16(10-21(17)28(29,30)31)11-23(36)18-6-4-15(2)22(12-18)35-27(37)20-13-38-25-24(20)32-14-33-26(25)34-19-8-9-19;1-14-2-4-16(22(36)9-15-3-5-17(11-35)20(8-15)27(28,29)30)10-21(14)34-26(37)19-12-38-24-23(19)31-13-32-25(24)33-18-6-7-18;1-11-3-5-14(9-17(11)23)18(25)8-13-4-6-15(10-26-12(2)24)16(7-13)19(20,21)22;14-10(15)6-3-16-8-7(6)11-4-12-9(8)13-5-1-2-5;/h3-6,9,11-12,14-16,22H,7-8,10,13H2,1-2H3,(H,39,42)(H,35,36,38);2*4-7,10,12-14,19H,3,8-9,11H2,1-2H3,(H,35,37)(H,32,33,34);2-5,8,10,12-13,18,35H,6-7,9,11H2,1H3,(H,34,37)(H,31,32,33);3-7,9H,8,10,23H2,1-2H3;3-5H,1-2H2,(H,14,15)(H,11,12,13);1H4 |
| InChIKey | HYDJHCWTBHYGSC-UHFFFAOYSA-N |
| XLogP | 32.94 |
| TPSA | 518.47 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 200 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2839.08 |
| LogP ≤ 5 | 32.94 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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