C96H105N19O9 — CID 157440713
methane;1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]azetidin-3-yl]but-3-en-2-one;1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]but-3-en-2-one;N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 157440713) has the molecular formula C96H105N19O9 and a molecular weight of 1669.02 g/mol. Its IUPAC name is methane;1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]azetidin-3-yl]but-3-en-2-one;1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]but-3-en-2-one;N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]prop-2-enamide.
| Compound Name | methane;1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]azetidin-3-yl]but-3-en-2-one;1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]but-3-en-2-one;N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]prop-2-enamide |
|---|---|
| PubChem CID | 157440713 |
| Molecular Formula | C96H105N19O9 |
| Molecular Weight | 1669.02 g/mol |
| Exact Mass | 1667.83 |
| IUPAC Name | methane;1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]azetidin-3-yl]but-3-en-2-one;1-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]piperidin-4-yl]but-3-en-2-one;N-[1-[[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]acetyl]-4-pyridinyl]methyl]pyrrolidin-3-yl]prop-2-enamide |
| SMILES | C.C=CC(=O)CC1CCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)CC1.C=CC(=O)CC1CN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=CC(=O)NC1CCN(Cc2ccnc(C(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1 |
| InChI | InChI=1S/C33H36N6O3.C31H33N7O3.C31H32N6O3.CH4/c1-2-27(40)17-24-8-11-38(12-9-24)21-25-7-10-34-30(18-25)31(41)19-23-3-5-26(6-4-23)29-20-28-32(37-29)35-22-36-33(28)39-13-15-42-16-14-39;1-2-29(40)35-24-8-10-37(19-24)18-22-7-9-32-27(15-22)28(39)16-21-3-5-23(6-4-21)26-17-25-30(36-26)33-20-34-31(25)38-11-13-41-14-12-38;1-2-25(38)13-23-18-36(19-23)17-22-7-8-32-28(14-22)29(39)15-21-3-5-24(6-4-21)27-16-26-30(35-27)33-20-34-31(26)37-9-11-40-12-10-37;/h2-7,10,18,20,22,24H,1,8-9,11-17,19,21H2,(H,35,36,37);2-7,9,15,17,20,24H,1,8,10-14,16,18-19H2,(H,35,40)(H,33,34,36);2-8,14,16,20,23H,1,9-13,15,17-19H2,(H,33,34,35);1H4 |
| InChIKey | BRQHLINQBGQRSX-UHFFFAOYSA-N |
| XLogP | 12.29 |
| TPSA | 324.96 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 124 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1669.02 |
| LogP ≤ 5 | 12.29 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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