C147H151Cl7F4N28O21S — CID 157400543
1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(propan-2-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 157400543) has the molecular formula C147H151Cl7F4N28O21S and a molecular weight of 3002.23 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(propan-2-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(propan-2-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 157400543 |
| Molecular Formula | C147H151Cl7F4N28O21S |
| Molecular Weight | 3002.23 g/mol |
| Exact Mass | 2996.91 |
| IUPAC Name | 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-(propan-2-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | CC(C)Nc1nccc(-c2ccn(C(CO)c3cccc(Cl)c3)c(=O)c2)n1.CC[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1.C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1.C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3cccc(Cl)c3)c(=O)c2)n1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(Cl)c1.O=c1cc(-c2ccnc(NC3CCS(=O)(=O)CC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(N[C@H]3CC[C@H](O)C3)n2)ccn1C(CO)c1ccc(F)c(Cl)c1 |
| InChI | InChI=1S/C22H22ClFN4O4S.C22H22ClFN4O3.C22H23ClN4O3.C21H22ClFN4O3.C20H20ClFN4O3.C20H21ClN4O3.C20H21ClN4O2/c23-17-2-1-15(11-18(17)24)20(13-29)28-8-4-14(12-21(28)30)19-3-7-25-22(27-19)26-16-5-9-33(31,32)10-6-16;23-17-9-14(1-4-18(17)24)20(12-29)28-8-6-13(10-21(28)31)19-5-7-25-22(27-19)26-15-2-3-16(30)11-15;23-17-3-1-2-16(12-17)20(14-28)27-9-5-15(13-21(27)29)19-4-8-24-22(26-19)25-18-6-10-30-11-7-18;1-2-15(11-28)25-21-24-7-5-18(26-21)13-6-8-27(20(30)10-13)19(12-29)14-3-4-17(23)16(22)9-14;1-12(10-27)24-20-23-6-4-17(25-20)13-5-7-26(19(29)9-13)18(11-28)14-2-3-16(22)15(21)8-14;1-13(11-26)23-20-22-7-5-17(24-20)14-6-8-25(19(28)10-14)18(12-27)15-3-2-4-16(21)9-15;1-13(2)23-20-22-8-6-17(24-20)14-7-9-25(19(27)11-14)18(12-26)15-4-3-5-16(21)10-15/h1-4,7-8,11-12,16,20,29H,5-6,9-10,13H2,(H,25,26,27);1,4-10,15-16,20,29-30H,2-3,11-12H2,(H,25,26,27);1-5,8-9,12-13,18,20,28H,6-7,10-11,14H2,(H,24,25,26);3-10,15,19,28-29H,2,11-12H2,1H3,(H,24,25,26);2-9,12,18,27-28H,10-11H2,1H3,(H,23,24,25);2-10,13,18,26-27H,11-12H2,1H3,(H,22,23,24);3-11,13,18,26H,12H2,1-2H3,(H,22,23,24)/t;15-,16-,20?;20-;15-,19?;12-,18?;13-,18?;/m.01000./s1 |
| InChIKey | BNCISEMNQDTSJL-YNXDJSFJSA-N |
| XLogP | 19.83 |
| TPSA | 684.57 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 208 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3002.23 |
| LogP ≤ 5 | 19.83 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 49 |