C118H136N24O9S3 — CID 161250403
(5R)-1-[2-[[(1S)-1-[5-[4-(2-oxobut-3-enyl)anilino]-2-pyridinyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)phenoxy]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one (PubChem CID 161250403) has the molecular formula C118H136N24O9S3 and a molecular weight of 2130.75 g/mol. Its IUPAC name is (5R)-1-[2-[[(1S)-1-[5-[4-(2-oxobut-3-enyl)anilino]-2-pyridinyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)phenoxy]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one.
| Compound Name | (5R)-1-[2-[[(1S)-1-[5-[4-(2-oxobut-3-enyl)anilino]-2-pyridinyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)phenoxy]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one |
|---|---|
| PubChem CID | 161250403 |
| Molecular Formula | C118H136N24O9S3 |
| Molecular Weight | 2130.75 g/mol |
| Exact Mass | 2129.01 |
| IUPAC Name | (5R)-1-[2-[[(1S)-1-[5-[4-(2-oxobut-3-enyl)anilino]-2-pyridinyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-1-[2-[[(1S)-1-[4-[4-(2-oxobut-3-enyl)phenoxy]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-5-propan-2-ylpyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-7H-purin-6-yl]pyrrolidin-2-one;(5R)-5-propan-2-yl-1-[2-[[(1S)-1-[4-[(1-prop-2-enoylpiperidin-4-yl)amino]phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-one |
| SMILES | C=CC(=O)Cc1ccc(Nc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)nc2)cc1.C=CC(=O)Cc1ccc(Oc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)cc1.C=CC(=O)N1CCC(Nc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4sccc4n3)cc2)CC1.C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N4C(=O)CC[C@@H]4C(C)C)c4[nH]cnc4n3)cc2)CC1 |
| InChI | InChI=1S/C31H32N4O3S.C30H32N6O2S.C29H36N6O2S.C28H36N8O2/c1-5-23(36)18-21-6-10-24(11-7-21)38-25-12-8-22(9-13-25)20(4)32-31-33-26-16-17-39-29(26)30(34-31)35-27(19(2)3)14-15-28(35)37;1-5-23(37)16-20-6-8-21(9-7-20)33-22-10-11-24(31-17-22)19(4)32-30-34-25-14-15-39-28(25)29(35-30)36-26(18(2)3)12-13-27(36)38;1-5-25(36)34-15-12-22(13-16-34)31-21-8-6-20(7-9-21)19(4)30-29-32-23-14-17-38-27(23)28(33-29)35-24(18(2)3)10-11-26(35)37;1-5-23(37)35-14-12-34(13-15-35)16-20-6-8-21(9-7-20)19(4)31-28-32-26-25(29-17-30-26)27(33-28)36-22(18(2)3)10-11-24(36)38/h5-13,16-17,19-20,27H,1,14-15,18H2,2-4H3,(H,32,33,34);5-11,14-15,17-19,26,33H,1,12-13,16H2,2-4H3,(H,32,34,35);5-9,14,17-19,22,24,31H,1,10-13,15-16H2,2-4H3,(H,30,32,33);5-9,17-19,22H,1,10-16H2,2-4H3,(H2,29,30,31,32,33)/t20-,27+;19-,26+;19-,24+;19-,22+/m0000/s1 |
| InChIKey | VBEQAHKJOZFFAR-GXNGRXTGSA-N |
| XLogP | 22.67 |
| TPSA | 385.34 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2130.75 |
| LogP ≤ 5 | 22.67 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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