C115H133Cl4F3N32O6 — CID 160500904
2-chloro-N-cyclopentyl-4-[1-[[4-[(5S)-2-oxo-5-propan-2-ylimidazolidin-1-yl]pyrimidin-2-yl]amino]ethyl]benzamide;(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[(1S)-1-[5-(3-chlorophenyl)-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-3-methyl-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-5-propan-2-yl-1-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one (PubChem CID 160500904) has the molecular formula C115H133Cl4F3N32O6 and a molecular weight of 2262.38 g/mol. Its IUPAC name is 2-chloro-N-cyclopentyl-4-[1-[[4-[(5S)-2-oxo-5-propan-2-ylimidazolidin-1-yl]pyrimidin-2-yl]amino]ethyl]benzamide;(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[(1S)-1-[5-(3-chlorophenyl)-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-3-methyl-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-5-propan-2-yl-1-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one.
| Compound Name | 2-chloro-N-cyclopentyl-4-[1-[[4-[(5S)-2-oxo-5-propan-2-ylimidazolidin-1-yl]pyrimidin-2-yl]amino]ethyl]benzamide;(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[(1S)-1-[5-(3-chlorophenyl)-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-3-methyl-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-5-propan-2-yl-1-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one |
|---|---|
| PubChem CID | 160500904 |
| Molecular Formula | C115H133Cl4F3N32O6 |
| Molecular Weight | 2262.38 g/mol |
| Exact Mass | 2259.00 |
| IUPAC Name | 2-chloro-N-cyclopentyl-4-[1-[[4-[(5S)-2-oxo-5-propan-2-ylimidazolidin-1-yl]pyrimidin-2-yl]amino]ethyl]benzamide;(5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[(1S)-1-[5-(3-chlorophenyl)-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4,4-dideuterio-3-methyl-5-propan-2-ylimidazolidin-2-one;(5S)-4,4-dideuterio-3-methyl-5-propan-2-yl-1-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]imidazolidin-2-one |
| SMILES | CC(C)[C@H]1CNC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1.CC(C)[C@H]1CNC(=O)N1c1ccnc(N[C@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1.CC(Nc1nccc(N2C(=O)NC[C@@H]2C(C)C)n1)c1ccc(C(=O)NC2CCCC2)c(Cl)c1.[2H]C1([2H])[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3ccc(-c4cccc(C(F)(F)F)c4)cn3)n2)C(=O)N1C.[2H]C1([2H])[C@H](C(C)C)N(c2ccnc(N[C@@H](C)c3ccc(-c4cccc(Cl)c4)cn3)n2)C(=O)N1C |
| InChI | InChI=1S/C25H27F3N6O.C24H31ClN6O2.C24H27ClN6O.2C21H24ClN7O/c1-15(2)21-14-33(4)24(35)34(21)22-10-11-29-23(32-22)31-16(3)20-9-8-18(13-30-20)17-6-5-7-19(12-17)25(26,27)28;1-14(2)20-13-27-24(33)31(20)21-10-11-26-23(30-21)28-15(3)16-8-9-18(19(25)12-16)22(32)29-17-6-4-5-7-17;1-15(2)21-14-30(4)24(32)31(21)22-10-11-26-23(29-22)28-16(3)20-9-8-18(13-27-20)17-6-5-7-19(25)12-17;2*1-13(2)18-10-24-21(30)29(18)19-8-9-23-20(27-19)26-14(3)17-11-28(12-25-17)16-6-4-15(22)5-7-16/h5-13,15-16,21H,14H2,1-4H3,(H,29,31,32);8-12,14-15,17,20H,4-7,13H2,1-3H3,(H,27,33)(H,29,32)(H,26,28,30);5-13,15-16,21H,14H2,1-4H3,(H,26,28,29);2*4-9,11-14,18H,10H2,1-3H3,(H,24,30)(H,23,26,27)/t16-,21+;15?,20-;16-,21+;14-,18+;14-,18-/m01001/s1/i14D2;;14D2;; |
| InChIKey | QRTPNPDWPALWCH-JLBXZZFKSA-N |
| XLogP | 23.50 |
| TPSA | 423.69 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2262.38 |
| LogP ≤ 5 | 23.50 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 27 |