C90H122N26O11S5 — CID 160758476
6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N,6-dimethylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine (PubChem CID 160758476) has the molecular formula C90H122N26O11S5 and a molecular weight of 1904.47 g/mol. Its IUPAC name is 6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N,6-dimethylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine.
| Compound Name | 6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N,6-dimethylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine |
|---|---|
| PubChem CID | 160758476 |
| Molecular Formula | C90H122N26O11S5 |
| Molecular Weight | 1904.47 g/mol |
| Exact Mass | 1902.84 |
| IUPAC Name | 6-cyclopropyl-4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(3-methylphenyl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N,6-dimethylpyridine-2-carboxamide;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine |
| SMILES | CNC(=O)c1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(N)nc(C3CC3)c2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccccc2)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)cc(N)n1.Cc1cccc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c1 |
| InChI | InChI=1S/C19H26N6O3S.C19H26N6O2S.C18H24N4O2S.C17H24N6O2S.C17H22N4O2S/c1-12-8-14(9-15(21-12)19(26)20-3)18-22-16(24-29(4,5)27)10-17(23-18)25-6-7-28-11-13(25)2;1-12-11-27-7-6-25(12)18-10-17(24-28(2,3)26)22-19(23-18)14-8-15(13-4-5-13)21-16(20)9-14;1-13-6-5-7-15(10-13)18-19-16(21-25(3,4)23)11-17(20-18)22-8-9-24-12-14(22)2;1-11-7-13(8-14(18)19-11)17-20-15(22-26(3,4)24)9-16(21-17)23-5-6-25-10-12(23)2;1-13-12-23-10-9-21(13)16-11-15(20-24(2,3)22)18-17(19-16)14-7-5-4-6-8-14/h8-10,13H,6-7,11H2,1-5H3,(H,20,26);8-10,12-13H,4-7,11H2,1-3H3,(H2,20,21);5-7,10-11,14H,8-9,12H2,1-4H3;7-9,12H,5-6,10H2,1-4H3,(H2,18,19);4-8,11,13H,9-10,12H2,1-3H3/t13-;12-;14-;12-;13-/m11111/s1 |
| InChIKey | RXSYKIKZXGVQMH-CFRQJLNESA-N |
| XLogP | 12.15 |
| TPSA | 458.21 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 132 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1904.47 |
| LogP ≤ 5 | 12.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 36 |