C147H141F4N31O23 — CID 157085469
6-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;6-(2,3-dihydroindol-1-yl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-propan-2-ylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 157085469) has the molecular formula C147H141F4N31O23 and a molecular weight of 2785.93 g/mol. Its IUPAC name is 6-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;6-(2,3-dihydroindol-1-yl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-propan-2-ylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.
| Compound Name | 6-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;6-(2,3-dihydroindol-1-yl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-propan-2-ylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 157085469 |
| Molecular Formula | C147H141F4N31O23 |
| Molecular Weight | 2785.93 g/mol |
| Exact Mass | 2784.08 |
| IUPAC Name | 6-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;6-(2,3-dihydroindol-1-yl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-propan-2-ylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide |
| SMILES | CC(C)c1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cc(C(F)(F)F)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CCc5ccccc54)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)ccc3F)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N)cc(C(N)=O)n3)c2)C1=O.COCC1CCCN1c1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CON(C)c1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1 |
| InChI | InChI=1S/C26H23N5O3.C24H27N5O4.C21H22N4O3.C20H21N5O4.C19H15F3N4O3.C19H16FN3O3.C18H17N5O3/c1-30-14-12-26(34,25(30)33)11-9-17-5-4-7-19(15-17)24-28-20(23(27)32)16-22(29-24)31-13-10-18-6-2-3-8-21(18)31;1-28-12-10-24(32,23(28)31)9-8-16-5-3-6-17(13-16)22-26-19(21(25)30)14-20(27-22)29-11-4-7-18(29)15-33-2;1-13(2)16-12-17(18(22)26)24-19(23-16)15-6-4-5-14(11-15)7-8-21(28)9-10-25(3)20(21)27;1-24-10-9-20(28,19(24)27)8-7-13-5-4-6-14(11-13)18-22-15(17(21)26)12-16(23-18)25(2)29-3;1-26-8-7-18(29,17(26)28)6-5-11-3-2-4-12(9-11)16-24-13(15(23)27)10-14(25-16)19(20,21)22;1-23-10-9-19(26,18(23)25)8-7-12-3-2-4-13(11-12)16-14(20)5-6-15(22-16)17(21)24;1-23-8-7-18(26,17(23)25)6-5-11-3-2-4-12(9-11)16-21-13(15(20)24)10-14(19)22-16/h2-8,15-16,34H,10,12-14H2,1H3,(H2,27,32);3,5-6,13-14,18,32H,4,7,10-12,15H2,1-2H3,(H2,25,30);4-6,11-13,28H,9-10H2,1-3H3,(H2,22,26);4-6,11-12,28H,9-10H2,1-3H3,(H2,21,26);2-4,9-10,29H,7-8H2,1H3,(H2,23,27);2-6,11,26H,9-10H2,1H3,(H2,21,24);2-4,9-10,26H,7-8H2,1H3,(H2,20,24)(H2,19,21,22)/t26-;18?,24-;21-;20-;18-;19-;18-/m0000000/s1 |
| InChIKey | AEAOFNLITFSZGJ-CMZKDCSLSA-N |
| XLogP | 6.09 |
| TPSA | 807.18 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 205 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2785.93 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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