C145H144F2N32O24 — CID 160797211
6-(cyclopropylamino)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[2-methoxyethyl(methyl)amino]pyrimidine-4-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(methylamino)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidine-4-carboxamide (PubChem CID 160797211) has the molecular formula C145H144F2N32O24 and a molecular weight of 2756.94 g/mol. Its IUPAC name is 6-(cyclopropylamino)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[2-methoxyethyl(methyl)amino]pyrimidine-4-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(methylamino)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidine-4-carboxamide.
| Compound Name | 6-(cyclopropylamino)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[2-methoxyethyl(methyl)amino]pyrimidine-4-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(methylamino)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 160797211 |
| Molecular Formula | C145H144F2N32O24 |
| Molecular Weight | 2756.94 g/mol |
| Exact Mass | 2755.10 |
| IUPAC Name | 6-(cyclopropylamino)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;6-(3,3-difluoroazetidin-1-yl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[2-methoxyethyl(methyl)amino]pyrimidine-4-carboxamide;6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(methylamino)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidine-4-carboxamide |
| SMILES | CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CC(F)(F)C4)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CC5(COC5)C4)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(NC4CC4)cc(C(N)=O)n3)c2)C1=O.CNc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.COCCN(C)c1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.COc1ccc(C(N)=O)nc1-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1.Cc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1 |
| InChI | InChI=1S/C23H23N5O4.C22H25N5O4.C21H19F2N5O3.C21H21N5O3.C20H19N3O4.C19H19N5O3.C19H18N4O3/c1-27-8-7-23(31,21(27)30)6-5-15-3-2-4-16(9-15)20-25-17(19(24)29)10-18(26-20)28-11-22(12-28)13-32-14-22;1-26(11-12-31-3)18-14-17(19(23)28)24-20(25-18)16-6-4-5-15(13-16)7-8-22(30)9-10-27(2)21(22)29;1-27-8-7-20(31,19(27)30)6-5-13-3-2-4-14(9-13)18-25-15(17(24)29)10-16(26-18)28-11-21(22,23)12-28;1-26-10-9-21(29,20(26)28)8-7-13-3-2-4-14(11-13)19-24-16(18(22)27)12-17(25-19)23-15-5-6-15;1-23-11-10-20(26,19(23)25)9-8-13-4-3-5-14(12-13)17-16(27-2)7-6-15(22-17)18(21)24;1-21-15-11-14(16(20)25)22-17(23-15)13-5-3-4-12(10-13)6-7-19(27)8-9-24(2)18(19)26;1-12-10-15(16(20)24)22-17(21-12)14-5-3-4-13(11-14)6-7-19(26)8-9-23(2)18(19)25/h2-4,9-10,31H,7-8,11-14H2,1H3,(H2,24,29);4-6,13-14,30H,9-12H2,1-3H3,(H2,23,28);2-4,9-10,31H,7-8,11-12H2,1H3,(H2,24,29);2-4,11-12,15,29H,5-6,9-10H2,1H3,(H2,22,27)(H,23,24,25);3-7,12,26H,10-11H2,1-2H3,(H2,21,24);3-5,10-11,27H,8-9H2,1-2H3,(H2,20,25)(H,21,22,23);3-5,10-11,26H,8-9H2,1-2H3,(H2,20,24)/t23-;22-;20-;21-;20-;2*19-/m0000000/s1 |
| InChIKey | SCPCKJOMVIRSBG-IPBLNQCQSA-N |
| XLogP | 3.22 |
| TPSA | 814.45 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 203 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2756.94 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|