C112H174F6N28O6 — CID 161431765
1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine (PubChem CID 161431765) has the molecular formula C112H174F6N28O6 and a molecular weight of 2122.80 g/mol. Its IUPAC name is 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine.
| Compound Name | 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine |
|---|---|
| PubChem CID | 161431765 |
| Molecular Formula | C112H174F6N28O6 |
| Molecular Weight | 2122.80 g/mol |
| Exact Mass | 2121.41 |
| IUPAC Name | 1-[3-[[6-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(6-tert-butyl-2-piperidin-1-ylpyrimidin-4-yl)amino]azetidin-1-yl]ethanone;1-[3-[(5-tert-butyl-3-pyridinyl)amino]azetidin-1-yl]ethanone;N-[3-[(6-tert-butylpyrimidin-4-yl)methyl]cyclobutyl]acetamide;4-tert-butyl-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine;4-tert-butyl-6-[[1-[(2R)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]methyl]pyrimidine |
| SMILES | CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCCCC3)n2)C1.CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCN(C)CC3)n2)C1.CC(=O)N1CC(Nc2cc(C(C)(C)C)nc(N3CCOCC3)n2)C1.CC(=O)N1CC(Nc2cncc(C(C)(C)C)c2)C1.CC(=O)NC1CC(Cc2cc(C(C)(C)C)ncn2)C1.C[C@@H](N1CC(Cc2cc(C(C)(C)C)ncn2)C1)C(F)(F)F.C[C@H](N1CC(Cc2cc(C(C)(C)C)ncn2)C1)C(F)(F)F |
| InChI | InChI=1S/C18H30N6O.C18H29N5O.C17H27N5O2.2C15H22F3N3.C15H23N3O.C14H21N3O/c1-13(25)24-11-14(12-24)19-16-10-15(18(2,3)4)20-17(21-16)23-8-6-22(5)7-9-23;1-13(24)23-11-14(12-23)19-16-10-15(18(2,3)4)20-17(21-16)22-8-6-5-7-9-22;1-12(23)22-10-13(11-22)18-15-9-14(17(2,3)4)19-16(20-15)21-5-7-24-8-6-21;2*1-10(15(16,17)18)21-7-11(8-21)5-12-6-13(14(2,3)4)20-9-19-12;1-10(19)18-13-6-11(7-13)5-12-8-14(15(2,3)4)17-9-16-12;1-10(18)17-8-13(9-17)16-12-5-11(6-15-7-12)14(2,3)4/h10,14H,6-9,11-12H2,1-5H3,(H,19,20,21);10,14H,5-9,11-12H2,1-4H3,(H,19,20,21);9,13H,5-8,10-11H2,1-4H3,(H,18,19,20);2*6,9-11H,5,7-8H2,1-4H3;8-9,11,13H,5-7H2,1-4H3,(H,18,19);5-7,13,16H,8-9H2,1-4H3/t;;;2*10-;;/m...10../s1 |
| InChIKey | VYCKOQLBGOILMG-VBBUOXRCSA-N |
| XLogP | 15.48 |
| TPSA | 354.70 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 152 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2122.80 |
| LogP ≤ 5 | 15.48 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 29 |