C135H133Cl2F6N31O15 — CID 161226953
1-(1,3-benzoxazol-2-ylmethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[(1-methylbenzimidazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 161226953) has the molecular formula C135H133Cl2F6N31O15 and a molecular weight of 2614.64 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylmethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[(1-methylbenzimidazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
| Compound Name | 1-(1,3-benzoxazol-2-ylmethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[(1-methylbenzimidazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
|---|---|
| PubChem CID | 161226953 |
| Molecular Formula | C135H133Cl2F6N31O15 |
| Molecular Weight | 2614.64 g/mol |
| Exact Mass | 2611.99 |
| IUPAC Name | 1-(1,3-benzoxazol-2-ylmethyl)-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-fluorophenyl)-2-hydroxyethyl]pyridin-2-one;1-[(1-methylbenzimidazol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one |
| SMILES | CCc1nn(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cc1nn(C)c(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.Cn1c(Cn2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)nc2ccccc21.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1nc2ccccc2o1.O=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@@H](CO)c1cccc(F)c1.O=c1cc(-c2ccnc(N[C@@H]3CCOC[C@H]3F)n2)ccn1[C@H](CO)c1cccc(F)c1 |
| InChI | InChI=1S/2C23H22ClFN6O2.C23H24N6O2.2C22H22F2N4O3.C22H21N5O3/c1-13-22(14(2)30(3)29-13)28-23-26-8-6-19(27-23)15-7-9-31(21(33)11-15)20(12-32)16-4-5-17(24)18(25)10-16;1-3-18-20(12-30(2)29-18)28-23-26-8-6-19(27-23)14-7-9-31(22(33)11-14)21(13-32)15-4-5-16(24)17(25)10-15;1-28-20-5-3-2-4-19(20)26-21(28)15-29-11-7-16(14-22(29)30)18-6-10-24-23(27-18)25-17-8-12-31-13-9-17;2*23-16-3-1-2-15(10-16)20(12-29)28-8-5-14(11-21(28)30)18-4-7-25-22(26-18)27-19-6-9-31-13-17(19)24;28-21-13-15(17-5-9-23-22(26-17)24-16-7-11-29-12-8-16)6-10-27(21)14-20-25-18-3-1-2-4-19(18)30-20/h4-11,20,32H,12H2,1-3H3,(H,26,27,28);4-12,21,32H,3,13H2,1-2H3,(H,26,27,28);2-7,10-11,14,17H,8-9,12-13,15H2,1H3,(H,24,25,27);2*1-5,7-8,10-11,17,19-20,29H,6,9,12-13H2,(H,25,26,27);1-6,9-10,13,16H,7-8,11-12,14H2,(H,23,24,26)/t20-;21-;;17-,19-,20+;17-,19-,20-;/m11.11./s1 |
| InChIKey | UYGFTMOLRDEFDD-IDALWWKTSA-N |
| XLogP | 18.54 |
| TPSA | 556.19 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2614.64 |
| LogP ≤ 5 | 18.54 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 46 |