C165H178ClN33O26S7 — CID 160709769
benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-oxoethyl)amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-prop-2-enylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonyl-N-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 160709769) has the molecular formula C165H178ClN33O26S7 and a molecular weight of 3299.37 g/mol. Its IUPAC name is benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-oxoethyl)amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-prop-2-enylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonyl-N-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
| Compound Name | benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-oxoethyl)amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-prop-2-enylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonyl-N-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 160709769 |
| Molecular Formula | C165H178ClN33O26S7 |
| Molecular Weight | 3299.37 g/mol |
| Exact Mass | 3296.14 |
| IUPAC Name | benzyl (3R)-3-[2-hydroxyethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-oxoethyl)amino]piperidine-1-carboxylate;benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-prop-2-enylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;7-(4-methylphenyl)sulfonyl-N-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine |
| SMILES | C=CCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC=O)[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CCO)[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCNC4)ncnc32)cc1 |
| InChI | InChI=1S/C29H31N5O4S.C28H31N5O5S.C28H29N5O5S.C26H27N5O4S.C23H29N5O4S.C18H21N5O2S.C13H10ClN3O2S/c1-3-16-33(24-10-7-17-32(19-24)29(35)38-20-23-8-5-4-6-9-23)27-26-15-18-34(28(26)31-21-30-27)39(36,37)25-13-11-22(2)12-14-25;2*1-21-9-11-24(12-10-21)39(36,37)33-15-13-25-26(29-20-30-27(25)33)32(16-17-34)23-8-5-14-31(18-23)28(35)38-19-22-6-3-2-4-7-22;1-19-9-11-22(12-10-19)36(33,34)31-15-13-23-24(27-18-28-25(23)31)29-21-8-5-14-30(16-21)26(32)35-17-20-6-3-2-4-7-20;1-16-7-9-18(10-8-16)33(30,31)28-13-11-19-20(24-15-25-21(19)28)26-17-6-5-12-27(14-17)22(29)32-23(2,3)4;1-13-4-6-15(7-5-13)26(24,25)23-10-8-16-17(20-12-21-18(16)23)22-14-3-2-9-19-11-14;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h3-6,8-9,11-15,18,21,24H,1,7,10,16-17,19-20H2,2H3;2-4,6-7,9-13,15,20,23,34H,5,8,14,16-19H2,1H3;2-4,6-7,9-13,15,17,20,23H,5,8,14,16,18-19H2,1H3;2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3,(H,27,28,29);7-11,13,15,17H,5-6,12,14H2,1-4H3,(H,24,25,26);4-8,10,12,14,19H,2-3,9,11H2,1H3,(H,20,21,22);2-8H,1H3/t24-;2*23-;21-;17-;14-;/m111111./s1 |
| InChIKey | RRRXTCAZZNNWIO-FZXNWGGXSA-N |
| XLogP | 24.88 |
| TPSA | 696.79 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 232 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3299.37 |
| LogP ≤ 5 | 24.88 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 54 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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