C150H138N36O8S2 — CID 158609245
1-[(3R)-3-[[6-(2-cyclohexylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(furan-3-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[(3R)-3-[[6-[2-(1H-inden-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one);1-[(3R)-3-[[6-(2-quinolin-6-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-thiophen-2-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 158609245) has the molecular formula C150H138N36O8S2 and a molecular weight of 2637.13 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-(2-cyclohexylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(furan-3-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[(3R)-3-[[6-[2-(1H-inden-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one);1-[(3R)-3-[[6-(2-quinolin-6-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-thiophen-2-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
| Compound Name | 1-[(3R)-3-[[6-(2-cyclohexylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(furan-3-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[(3R)-3-[[6-[2-(1H-inden-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one);1-[(3R)-3-[[6-(2-quinolin-6-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-thiophen-2-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one |
|---|---|
| PubChem CID | 158609245 |
| Molecular Formula | C150H138N36O8S2 |
| Molecular Weight | 2637.13 g/mol |
| Exact Mass | 2635.09 |
| IUPAC Name | 1-[(3R)-3-[[6-(2-cyclohexylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(furan-3-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;bis(1-[(3R)-3-[[6-[2-(1H-inden-5-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one);1-[(3R)-3-[[6-(2-quinolin-6-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-thiophen-2-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-thiophen-3-ylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one |
| SMILES | C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CC4CCCCC4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccc5c(c4)C=CC5)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccc5c(c4)C=CC5)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccc5ncccc5c4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4cccs4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccoc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccsc4)cc23)C1 |
| InChI | InChI=1S/C24H20N6O.2C24H21N5O.C21H25N5O.C19H17N5O2.2C19H17N5OS/c1-2-22(31)30-11-9-19(14-30)29-24-20-13-18(28-23(20)26-15-27-24)7-5-16-6-8-21-17(12-16)4-3-10-25-21;2*1-2-22(30)29-11-10-20(14-29)28-24-21-13-19(27-23(21)25-15-26-24)9-7-16-6-8-17-4-3-5-18(17)12-16;1-2-19(27)26-11-10-17(13-26)25-21-18-12-16(24-20(18)22-14-23-21)9-8-15-6-4-3-5-7-15;2*1-2-17(25)24-7-5-15(10-24)23-19-16-9-14(22-18(16)20-12-21-19)4-3-13-6-8-26-11-13;1-2-17(25)24-8-7-14(11-24)23-19-16-10-13(22-18(16)20-12-21-19)5-6-15-4-3-9-26-15/h2-4,6,8,10,12-13,15,19H,1,9,11,14H2,(H2,26,27,28,29);2*2-3,5-6,8,12-13,15,20H,1,4,10-11,14H2,(H2,25,26,27,28);2,12,14-15,17H,1,3-7,10-11,13H2,(H2,22,23,24,25);2*2,6,8-9,11-12,15H,1,5,7,10H2,(H2,20,21,22,23);2-4,9-10,12,14H,1,7-8,11H2,(H2,20,21,22,23)/t19-;2*20-;17-;2*15-;14-/m1111111/s1 |
| InChIKey | HWPVFNNTHQRJQQ-UCCXYIJPSA-N |
| XLogP | 19.83 |
| TPSA | 543.40 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2637.13 |
| LogP ≤ 5 | 19.83 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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