C131H171F12N27O12S — CID 161437456
N-[1-[4-[acetyl(ethyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide;benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate;1-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-3-[1-[4-(oxazinan-2-yl)cyclohexyl]azetidin-3-yl]propan-2-one;N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylmethanesulfonamide;N-[1-[4-[formyl(propyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 161437456) has the molecular formula C131H171F12N27O12S and a molecular weight of 2576.03 g/mol. Its IUPAC name is N-[1-[4-[acetyl(ethyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide;benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate;1-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-3-[1-[4-(oxazinan-2-yl)cyclohexyl]azetidin-3-yl]propan-2-one;N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylmethanesulfonamide;N-[1-[4-[formyl(propyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
| Compound Name | N-[1-[4-[acetyl(ethyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide;benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate;1-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-3-[1-[4-(oxazinan-2-yl)cyclohexyl]azetidin-3-yl]propan-2-one;N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylmethanesulfonamide;N-[1-[4-[formyl(propyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide |
|---|---|
| PubChem CID | 161437456 |
| Molecular Formula | C131H171F12N27O12S |
| Molecular Weight | 2576.03 g/mol |
| Exact Mass | 2574.31 |
| IUPAC Name | N-[1-[4-[acetyl(ethyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide;benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate;1-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-3-[1-[4-(oxazinan-2-yl)cyclohexyl]azetidin-3-yl]propan-2-one;N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylmethanesulfonamide;N-[1-[4-[formyl(propyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide |
| SMILES | CC(F)(F)c1ccc2ncnc(NCC(=O)CC3CN(C4CCC(N5CCCCO5)CC4)C3)c2c1.CCCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1.CCCN(C=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CCN(C(C)=O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.CN(C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1)S(C)(=O)=O |
| InChI | InChI=1S/C33H41F2N5O3.C26H35F2N5O2.2C24H31F3N6O2.C24H33F2N5O3S/c1-3-15-40(32(42)43-21-23-7-5-4-6-8-23)27-12-10-26(11-13-27)39-19-24(20-39)16-28(41)18-36-31-29-17-25(33(2,34)35)9-14-30(29)37-22-38-31;1-26(27,28)19-4-9-24-23(13-19)25(31-17-30-24)29-14-22(34)12-18-15-32(16-18)20-5-7-21(8-6-20)33-10-2-3-11-35-33;1-3-33(15(2)34)19-7-5-18(6-8-19)32-12-17(13-32)31-22(35)11-28-23-20-10-16(24(25,26)27)4-9-21(20)29-14-30-23;1-2-9-32(15-34)18-4-6-19(7-5-18)33-12-17(13-33)31-22(35)11-28-23-20-10-16(24(25,26)27)3-8-21(20)29-14-30-23;1-24(25,26)17-4-9-22-21(11-17)23(29-15-28-22)27-12-20(32)10-16-13-31(14-16)19-7-5-18(6-8-19)30(2)35(3,33)34/h4-9,14,17,22,24,26-27H,3,10-13,15-16,18-21H2,1-2H3,(H,36,37,38);4,9,13,17-18,20-21H,2-3,5-8,10-12,14-16H2,1H3,(H,29,30,31);4,9-10,14,17-19H,3,5-8,11-13H2,1-2H3,(H,31,35)(H,28,29,30);3,8,10,14-15,17-19H,2,4-7,9,11-13H2,1H3,(H,31,35)(H,28,29,30);4,9,11,15-16,18-19H,5-8,10,12-14H2,1-3H3,(H,27,28,29) |
| InChIKey | VYVKILGVTRKALM-UHFFFAOYSA-N |
| XLogP | 20.12 |
| TPSA | 434.67 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 183 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2576.03 |
| LogP ≤ 5 | 20.12 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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