C132H134N28O21S — CID 158040914
2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;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-[(2S)-2-thiophen-2-ylazetidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 158040914) has the molecular formula C132H134N28O21S and a molecular weight of 2480.77 g/mol. Its IUPAC name is 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;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-[(2S)-2-thiophen-2-ylazetidin-1-yl]pyrimidine-4-carboxamide.
| Compound Name | 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;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-[(2S)-2-thiophen-2-ylazetidin-1-yl]pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 158040914 |
| Molecular Formula | C132H134N28O21S |
| Molecular Weight | 2480.77 g/mol |
| Exact Mass | 2479.00 |
| IUPAC Name | 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3R)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[[(3S)-oxolan-3-yl]amino]pyrimidine-4-carboxamide;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-[(2S)-2-thiophen-2-ylazetidin-1-yl]pyrimidine-4-carboxamide |
| SMILES | CC(C)C[C@@H]1CCCN1c1cc(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(N4CC[C@H]4c4cccs4)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N[C@@H]4CCOC4)cc(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N[C@H]4CCOC4)cc(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nccc(C(N)=O)n3)c2)C1=O.COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1 |
| InChI | InChI=1S/C26H31N5O3.C25H23N5O3S.2C22H23N5O4.C19H18N4O4.C18H16N4O3/c1-17(2)14-20-8-5-12-31(20)22-16-21(23(27)32)28-24(29-22)19-7-4-6-18(15-19)9-10-26(34)11-13-30(3)25(26)33;1-29-12-10-25(33,24(29)32)9-7-16-4-2-5-17(14-16)23-27-18(22(26)31)15-21(28-23)30-11-8-19(30)20-6-3-13-34-20;2*1-27-9-8-22(30,21(27)29)7-5-14-3-2-4-15(11-14)20-25-17(19(23)28)12-18(26-20)24-16-6-10-31-13-16;1-23-9-8-19(26,18(23)25)7-6-12-4-3-5-13(10-12)17-21-14(16(20)24)11-15(22-17)27-2;1-22-10-8-18(25,17(22)24)7-5-12-3-2-4-13(11-12)16-20-9-6-14(21-16)15(19)23/h4,6-7,15-17,20,34H,5,8,11-14H2,1-3H3,(H2,27,32);2-6,13-15,19,33H,8,10-12H2,1H3,(H2,26,31);2*2-4,11-12,16,30H,6,8-10,13H2,1H3,(H2,23,28)(H,24,25,26);3-5,10-11,26H,8-9H2,1-2H3,(H2,20,24);2-4,6,9,11,25H,8,10H2,1H3,(H2,19,23)/t20-,26-;19-,25-;16-,22+;16-,22-;19-;18-/m001000/s1 |
| InChIKey | FIINFXSKPGWSEQ-VXCIGLSSSA-N |
| XLogP | 5.56 |
| TPSA | 714.69 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 182 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2480.77 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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