C181H177ClF4N44O16 — CID 159699566
1-(1H-benzimidazol-2-ylmethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(2,3-dimethyl-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(7-fluoro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(2-methyl-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(3-methyl-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 159699566) has the molecular formula C181H177ClF4N44O16 and a molecular weight of 3336.14 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(2,3-dimethyl-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(7-fluoro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(2-methyl-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(3-methyl-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-(1H-benzimidazol-2-ylmethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(2,3-dimethyl-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(7-fluoro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(2-methyl-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(3-methyl-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 159699566 |
| Molecular Formula | C181H177ClF4N44O16 |
| Molecular Weight | 3336.14 g/mol |
| Exact Mass | 3333.40 |
| IUPAC Name | 1-(1H-benzimidazol-2-ylmethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(2,3-dimethyl-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(7-fluoro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(2-methyl-1H-indol-6-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(3-methyl-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | Cc1[nH]c2cc(Cn3ccc(-c4ccnc(NC5CCOCC5)n4)cc3=O)ccc2c1C.Cc1[nH]ncc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cc1[nH]ncc1Nc1nccc(-c2ccn([C@H](CO)c3cccc(F)c3)c(=O)c2)n1.Cc1c(Cn2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)[nH]c2ccccc12.Cc1cc2ccc(Cn3ccc(-c4ccnc(NC5CCOCC5)n4)cc3=O)cc2[nH]1.Cn1nccc1Nc1nccc(-c2ccn(C(CO)c3cccc(F)c3)c(=O)c2)n1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cc2cccc(F)c2[nH]1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1nc2ccccc2[nH]1 |
| InChI | InChI=1S/C25H27N5O2.2C24H25N5O2.C23H22FN5O2.C22H22N6O2.C21H18ClFN6O2.2C21H19FN6O2/c1-16-17(2)27-23-13-18(3-4-21(16)23)15-30-10-6-19(14-24(30)31)22-5-9-26-25(29-22)28-20-7-11-32-12-8-20;1-16-12-18-3-2-17(13-22(18)26-16)15-29-9-5-19(14-23(29)30)21-4-8-25-24(28-21)27-20-6-10-31-11-7-20;1-16-19-4-2-3-5-21(19)27-22(16)15-29-11-7-17(14-23(29)30)20-6-10-25-24(28-20)26-18-8-12-31-13-9-18;24-19-3-1-2-16-12-18(26-22(16)19)14-29-9-5-15(13-21(29)30)20-4-8-25-23(28-20)27-17-6-10-31-11-7-17;29-21-13-15(17-5-9-23-22(27-17)24-16-7-11-30-12-8-16)6-10-28(21)14-20-25-18-3-1-2-4-19(18)26-20;1-12-18(10-25-28-12)27-21-24-6-4-17(26-21)13-5-7-29(20(31)9-13)19(11-30)14-2-3-15(22)16(23)8-14;1-27-19(6-9-24-27)26-21-23-8-5-17(25-21)14-7-10-28(20(30)12-14)18(13-29)15-3-2-4-16(22)11-15;1-13-18(11-24-27-13)26-21-23-7-5-17(25-21)14-6-8-28(20(30)10-14)19(12-29)15-3-2-4-16(22)9-15/h3-6,9-10,13-14,20,27H,7-8,11-12,15H2,1-2H3,(H,26,28,29);2-5,8-9,12-14,20,26H,6-7,10-11,15H2,1H3,(H,25,27,28);2-7,10-11,14,18,27H,8-9,12-13,15H2,1H3,(H,25,26,28);1-5,8-9,12-13,17,26H,6-7,10-11,14H2,(H,25,27,28);1-6,9-10,13,16H,7-8,11-12,14H2,(H,25,26)(H,23,24,27);2-10,19,30H,11H2,1H3,(H,25,28)(H,24,26,27);2-12,18,29H,13H2,1H3,(H,23,25,26);2-11,19,29H,12H2,1H3,(H,24,27)(H,23,25,26)/t;;;;;19-;;19-/m.....1.1/s1 |
| InChIKey | MXLHJGFTLPUUKR-JRSZTWNZSA-N |
| XLogP | 26.66 |
| TPSA | 752.34 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 246 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3336.14 |
| LogP ≤ 5 | 26.66 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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