C141H148N30O20S — CID 158502103
2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-methylazetidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2S)-2-methylazetidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-thiophen-2-ylazetidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 158502103) has the molecular formula C141H148N30O20S and a molecular weight of 2614.99 g/mol. Its IUPAC name is 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-methylazetidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2S)-2-methylazetidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-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-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-methylazetidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2S)-2-methylazetidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-thiophen-2-ylazetidin-1-yl]pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 158502103 |
| Molecular Formula | C141H148N30O20S |
| Molecular Weight | 2614.99 g/mol |
| Exact Mass | 2613.12 |
| IUPAC Name | 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-methylazetidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2S)-2-methylazetidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-2-(2-methylpropyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-[(2R)-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(N4CCCC45COC5)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CC[C@@H](O)C4)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cc(N4CC[C@@H]4c4cccs4)n3)c2)C1=O.C[C@@H]1CCN1c1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.C[C@H]1CCN1c1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1 |
| InChI | InChI=1S/C26H31N5O3.C25H23N5O3S.C24H25N5O4.C22H23N5O4.2C22H23N5O3/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;1-28-11-9-24(32,22(28)31)8-6-16-4-2-5-17(12-16)21-26-18(20(25)30)13-19(27-21)29-10-3-7-23(29)14-33-15-23;1-26-10-8-22(31,21(26)30)7-5-14-3-2-4-15(11-14)20-24-17(19(23)29)12-18(25-20)27-9-6-16(28)13-27;2*1-14-7-10-27(14)18-13-17(19(23)28)24-20(25-18)16-5-3-4-15(12-16)6-8-22(30)9-11-26(2)21(22)29/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);2,4-5,12-13,32H,3,7,9-11,14-15H2,1H3,(H2,25,30);2-4,11-12,16,28,31H,6,8-10,13H2,1H3,(H2,23,29);2*3-5,12-14,30H,7,9-11H2,1-2H3,(H2,23,28)/t20-,26+;19-,25+;24-;16-,22+;14-,22+;14-,22-/m110110/s1 |
| InChIKey | HKABCBWFYIDXBX-BMNDDRRBSA-N |
| XLogP | 6.29 |
| TPSA | 705.36 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 192 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2614.99 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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