C162H172N32O27 — CID 157484433
2-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxy-3-methylbutyl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[2-(3-methyloxetan-3-yl)ethyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-morpholin-4-ylpropyl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[2-(oxetan-3-yl)ethyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxetan-3-yloxy)pyrimidine-4-carboxamide (PubChem CID 157484433) has the molecular formula C162H172N32O27 and a molecular weight of 2999.35 g/mol. Its IUPAC name is 2-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxy-3-methylbutyl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[2-(3-methyloxetan-3-yl)ethyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-morpholin-4-ylpropyl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[2-(oxetan-3-yl)ethyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxetan-3-yloxy)pyrimidine-4-carboxamide.
| Compound Name | 2-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxy-3-methylbutyl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[2-(3-methyloxetan-3-yl)ethyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-morpholin-4-ylpropyl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[2-(oxetan-3-yl)ethyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxetan-3-yloxy)pyrimidine-4-carboxamide |
|---|---|
| PubChem CID | 157484433 |
| Molecular Formula | C162H172N32O27 |
| Molecular Weight | 2999.35 g/mol |
| Exact Mass | 2997.31 |
| IUPAC Name | 2-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-methoxy-3-methylbutyl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[2-(3-methyloxetan-3-yl)ethyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(3-morpholin-4-ylpropyl)pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-morpholin-4-ylpyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[2-(oxetan-3-yl)ethyl]pyrimidine-4-carboxamide;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(oxetan-3-yloxy)pyrimidine-4-carboxamide |
| SMILES | CN1CC[C@@](O)(C#Cc2cccc(-c3nc(OC4COC4)cc(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(CCC4(C)COC4)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(CCC4COC4)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(CCCN4CCOCC4)c(C(N)=O)n3)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-c3ncc(N4CCOCC4)c(C(N)=O)n3)c2)C1=O.COC(C)(C)CCc1cnc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O.Cc1cnn(-c2cc(C(N)=O)nc(-c3cccc(C#C[C@]4(C)CCN(C)C4=O)c3)n2)c1 |
| InChI | InChI=1S/C25H29N5O4.C24H26N4O4.C24H28N4O4.C23H22N6O2.C23H24N4O4.C22H23N5O4.C21H20N4O5/c1-29-11-9-25(33,24(29)32)8-7-18-4-2-5-19(16-18)23-27-17-20(21(28-23)22(26)31)6-3-10-30-12-14-34-15-13-30;1-23(14-32-15-23)8-7-18-13-26-21(27-19(18)20(25)29)17-5-3-4-16(12-17)6-9-24(31)10-11-28(2)22(24)30;1-23(2,32-4)10-9-18-15-26-21(27-19(18)20(25)29)17-7-5-6-16(14-17)8-11-24(31)12-13-28(3)22(24)30;1-15-13-25-29(14-15)19-12-18(20(24)30)26-21(27-19)17-6-4-5-16(11-17)7-8-23(2)9-10-28(3)22(23)31;1-27-10-9-23(30,22(27)29)8-7-15-3-2-4-17(11-15)21-25-12-18(19(26-21)20(24)28)6-5-16-13-31-14-16;1-26-8-7-22(30,21(26)29)6-5-15-3-2-4-16(13-15)20-24-14-17(18(25-20)19(23)28)27-9-11-31-12-10-27;1-25-8-7-21(28,20(25)27)6-5-13-3-2-4-14(9-13)19-23-16(18(22)26)10-17(24-19)30-15-11-29-12-15/h2,4-5,16-17,33H,3,6,9-15H2,1H3,(H2,26,31);3-5,12-13,31H,7-8,10-11,14-15H2,1-2H3,(H2,25,29);5-7,14-15,31H,9-10,12-13H2,1-4H3,(H2,25,29);4-6,11-14H,9-10H2,1-3H3,(H2,24,30);2-4,11-12,16,30H,5-6,9-10,13-14H2,1H3,(H2,24,28);2-4,13-14,30H,7-12H2,1H3,(H2,23,28);2-4,9-10,15,28H,7-8,11-12H2,1H3,(H2,22,26)/t25-;2*24-;2*23-;22-;21-/m0001000/s1 |
| InChIKey | BWNRQDOAMUFBFW-HIHSNARZSA-N |
| XLogP | 5.86 |
| TPSA | 834.55 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 221 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2999.35 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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