C152H166Cl2FN29O19 — CID 157381483
1-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-(2-hydroxy-1-phenylethyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-(2-hydroxy-1-phenylethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-(1-phenylethyl)pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(1-phenylethyl)pyridin-2-one (PubChem CID 157381483) has the molecular formula C152H166Cl2FN29O19 and a molecular weight of 2793.09 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-(2-hydroxy-1-phenylethyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-(2-hydroxy-1-phenylethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-(1-phenylethyl)pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(1-phenylethyl)pyridin-2-one.
| Compound Name | 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-(2-hydroxy-1-phenylethyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-(2-hydroxy-1-phenylethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-(1-phenylethyl)pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(1-phenylethyl)pyridin-2-one |
|---|---|
| PubChem CID | 157381483 |
| Molecular Formula | C152H166Cl2FN29O19 |
| Molecular Weight | 2793.09 g/mol |
| Exact Mass | 2790.23 |
| IUPAC Name | 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-(2-hydroxy-1-phenylethyl)-4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-(2-hydroxy-1-phenylethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;4-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-(1-phenylethyl)pyridin-2-one;4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(1-phenylethyl)pyridin-2-one |
| SMILES | CC(c1ccccc1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.CC(c1ccccc1)n1ccc(-c2ccnc(N[C@@H](C)CO)n2)cc1=O.COc1ccc(C([C@H]2CCCN2)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)cc1F.C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3ccc(Cl)cc3)c(=O)c2)n1.C[C@@H](CO)Nc1nccc(-c2ccn(C(CO)c3ccccc3)c(=O)c2)n1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)cc1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccccc1 |
| InChI | InChI=1S/C26H30FN5O3.C22H23ClN4O3.C22H24N4O3.C22H24N4O2.C20H21ClN4O3.C20H22N4O3.C20H22N4O2/c1-34-23-5-4-18(15-20(23)27)25(22-3-2-10-28-22)32-12-7-17(16-24(32)33)21-6-11-29-26(31-21)30-19-8-13-35-14-9-19;23-17-3-1-15(2-4-17)20(14-28)27-10-6-16(13-21(27)29)19-5-9-24-22(26-19)25-18-7-11-30-12-8-18;27-15-20(16-4-2-1-3-5-16)26-11-7-17(14-21(26)28)19-6-10-23-22(25-19)24-18-8-12-29-13-9-18;1-16(17-5-3-2-4-6-17)26-12-8-18(15-21(26)27)20-7-11-23-22(25-20)24-19-9-13-28-14-10-19;1-13(11-26)23-20-22-8-6-17(24-20)15-7-9-25(19(28)10-15)18(12-27)14-2-4-16(21)5-3-14;1-14(12-25)22-20-21-9-7-17(23-20)16-8-10-24(19(27)11-16)18(13-26)15-5-3-2-4-6-15;1-14(13-25)22-20-21-10-8-18(23-20)17-9-11-24(19(26)12-17)15(2)16-6-4-3-5-7-16/h4-7,11-12,15-16,19,22,25,28H,2-3,8-10,13-14H2,1H3,(H,29,30,31);1-6,9-10,13,18,20,28H,7-8,11-12,14H2,(H,24,25,26);1-7,10-11,14,18,20,27H,8-9,12-13,15H2,(H,23,24,25);2-8,11-12,15-16,19H,9-10,13-14H2,1H3,(H,23,24,25);2-10,13,18,26-27H,11-12H2,1H3,(H,22,23,24);2-11,14,18,25-26H,12-13H2,1H3,(H,21,22,23);3-12,14-15,25H,13H2,1-2H3,(H,21,22,23)/t22-,25?;;;;13-,18?;14-,18?;14-,15?/m1...000/s1 |
| InChIKey | BKXXJMDPKWZMGB-MQCHTJTOSA-N |
| XLogP | 19.22 |
| TPSA | 618.46 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 203 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2793.09 |
| LogP ≤ 5 | 19.22 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 48 |