C128H128F3N31O21 — CID 158423546
5-amino-2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-amino-8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-methoxyethoxy)pyrimidine-4-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;2-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-4-fluorophenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide;2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxamide (PubChem CID 158423546) has the molecular formula C128H128F3N31O21 and a molecular weight of 2493.62 g/mol. Its IUPAC name is 5-amino-2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-amino-8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-methoxyethoxy)pyrimidine-4-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;2-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-4-fluorophenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide;2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxamide.
| Compound Name | 5-amino-2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-amino-8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-methoxyethoxy)pyrimidine-4-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;2-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-4-fluorophenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide;2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 158423546 |
| Molecular Formula | C128H128F3N31O21 |
| Molecular Weight | 2493.62 g/mol |
| Exact Mass | 2491.99 |
| IUPAC Name | 5-amino-2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide;5-amino-8-[3-[2-[(3R)-3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl]ethynyl]phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-methoxyethoxy)pyrimidine-4-carboxamide;5-amino-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxan-4-yloxy)pyrimidine-4-carboxamide;2-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-4-fluorophenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxamide;2-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxypropyl)pyrimidine-4-carboxamide |
| SMILES | C=C1N(C)CC[C@@]1(O)C#Cc1cccc(-c2nc(C(N)=O)c(N)n3ccnc23)c1.CN1CC[C@@](O)(C#Cc2ccc(F)c(-c3ncc(N)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(OC4CCOCC4)c(N)c(C(N)=O)n3)c2)C1=O.COCCCc1cnc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)nc1C(N)=O.COCCOc1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc(C(N)=O)c1N.Cc1ccnn1-c1cc(C(N)=O)nc(-c2ccc(F)c(C#C[C@]3(C)CCN(C)C3=O)c2)n1 |
| InChI | InChI=1S/C23H21FN6O2.C23H25N5O5.C22H23FN4O4.C21H20N6O2.C21H23N5O5.C18H16FN5O3/c1-14-7-10-26-30(14)19-13-18(20(25)31)27-21(28-19)16-4-5-17(24)15(12-16)6-8-23(2)9-11-29(3)22(23)32;1-28-10-9-23(31,22(28)30)8-5-14-3-2-4-15(13-14)20-26-18(19(25)29)17(24)21(27-20)33-16-6-11-32-12-7-16;1-27-10-9-22(30,21(27)29)8-7-14-5-6-17(23)16(12-14)20-25-13-15(4-3-11-31-2)18(26-20)19(24)28;1-13-21(29,8-10-26(13)2)7-6-14-4-3-5-15(12-14)16-20-24-9-11-27(20)18(22)17(25-16)19(23)28;1-26-9-8-21(29,20(26)28)7-6-13-4-3-5-14(12-13)18-24-16(17(23)27)15(22)19(25-18)31-11-10-30-2;1-24-7-6-18(27,17(24)26)5-4-10-2-3-12(19)11(8-10)16-22-9-13(20)14(23-16)15(21)25/h4-5,7,10,12-13H,9,11H2,1-3H3,(H2,25,31);2-4,13,16,31H,6-7,9-12,24H2,1H3,(H2,25,29);5-6,12-13,30H,3-4,9-11H2,1-2H3,(H2,24,28);3-5,9,11-12,29H,1,8,10,22H2,2H3,(H2,23,28);3-5,12,29H,8-11,22H2,1-2H3,(H2,23,27);2-3,8-9,27H,6-7,20H2,1H3,(H2,21,25)/t2*23-;22-;2*21-;18-/m100000/s1 |
| InChIKey | HATUTPKMKIOZLT-INXHPQCXSA-N |
| XLogP | 4.04 |
| TPSA | 791.62 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 183 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2493.62 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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