C81H98F6N22O13S4 — CID 159273083
5-[6-[1-(benzenesulfonyl)cyclobutyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 159273083) has the molecular formula C81H98F6N22O13S4 and a molecular weight of 1830.07 g/mol. Its IUPAC name is 5-[6-[1-(benzenesulfonyl)cyclobutyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
| Compound Name | 5-[6-[1-(benzenesulfonyl)cyclobutyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine |
|---|---|
| PubChem CID | 159273083 |
| Molecular Formula | C81H98F6N22O13S4 |
| Molecular Weight | 1830.07 g/mol |
| Exact Mass | 1828.65 |
| IUPAC Name | 5-[6-[1-(benzenesulfonyl)cyclobutyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;4-methoxy-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyridin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine |
| SMILES | COc1cc(N)ncc1-c1cc(C2(S(C)(=O)=O)CCC2)nc(N2CCOC[C@@H]2C)n1.C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)cc(C2(S(C)(=O)=O)CCC2)n1.C[C@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(C2(S(C)(=O)=O)CCC2)n1.Nc1cc(C(F)(F)F)c(-c2cc(C3(S(=O)(=O)c4ccccc4)CCC3)nc(N3CCOCC3)n2)cn1 |
| InChI | InChI=1S/C24H24F3N5O3S.C20H27N5O4S.C19H23F3N6O3S.C18H24N6O3S/c25-24(26,27)18-13-21(28)29-15-17(18)19-14-20(31-22(30-19)32-9-11-35-12-10-32)23(7-4-8-23)36(33,34)16-5-2-1-3-6-16;1-13-12-29-8-7-25(13)19-23-15(14-11-22-18(21)10-16(14)28-2)9-17(24-19)20(5-4-6-20)30(3,26)27;1-11-10-31-7-6-28(11)17-25-13(12-9-24-16(23)27-15(12)19(20,21)22)8-14(26-17)18(4-3-5-18)32(2,29)30;1-12-11-27-7-6-24(12)17-22-14(13-9-20-16(19)21-10-13)8-15(23-17)18(4-3-5-18)28(2,25)26/h1-3,5-6,13-15H,4,7-12H2,(H2,28,29);9-11,13H,4-8,12H2,1-3H3,(H2,21,22);8-9,11H,3-7,10H2,1-2H3,(H2,23,24,27);8-10,12H,3-7,11H2,1-2H3,(H2,19,20,21)/t;13-;11-;12-/m.000/s1 |
| InChIKey | KXYNKLXFLRLJHY-WXNBEKMYSA-N |
| XLogP | 8.96 |
| TPSA | 480.21 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 126 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1830.07 |
| LogP ≤ 5 | 8.96 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 35 |