C144H181ClN30O27S6 — CID 158367062
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-oxoethyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-prop-2-enylamino]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethyl 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]acetate;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid (PubChem CID 158367062) has the molecular formula C144H181ClN30O27S6 and a molecular weight of 2992.07 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-oxoethyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-prop-2-enylamino]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethyl 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]acetate;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid.
| Compound Name | tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-oxoethyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-prop-2-enylamino]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethyl 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]acetate;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid |
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| PubChem CID | 158367062 |
| Molecular Formula | C144H181ClN30O27S6 |
| Molecular Weight | 2992.07 g/mol |
| Exact Mass | 2989.17 |
| IUPAC Name | tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-(2-oxoethyl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-prop-2-enylamino]piperidine-1-carboxylate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;ethyl 2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-piperidin-3-yl]amino]acetate;2-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetic acid |
| SMILES | C=CCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@@H](N)C1.CCOC(=O)CN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@@H]1CCCNC1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC(=O)O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(CC=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1 |
| InChI | InChI=1S/C26H33N5O4S.C25H31N5O6S.C25H31N5O5S.C23H29N5O4S.C22H27N5O4S.C13H10ClN3O2S.C10H20N2O2/c1-6-14-30(20-8-7-15-29(17-20)25(32)35-26(3,4)5)23-22-13-16-31(24(22)28-18-27-23)36(33,34)21-11-9-19(2)10-12-21;1-17-7-9-19(10-8-17)37(34,35)30-13-11-20-22(26-16-27-23(20)30)29(15-21(31)32)18-6-5-12-28(14-18)24(33)36-25(2,3)4;1-18-7-9-20(10-8-18)36(33,34)30-13-11-21-22(26-17-27-23(21)30)29(14-15-31)19-6-5-12-28(16-19)24(32)35-25(2,3)4;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;1-3-31-20(28)14-26(17-5-4-11-23-13-17)21-19-10-12-27(22(19)25-15-24-21)32(29,30)18-8-6-16(2)7-9-18;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h6,9-13,16,18,20H,1,7-8,14-15,17H2,2-5H3;7-11,13,16,18H,5-6,12,14-15H2,1-4H3,(H,31,32);7-11,13,15,17,19H,5-6,12,14,16H2,1-4H3;7-11,13,15,17H,5-6,12,14H2,1-4H3,(H,24,25,26);6-10,12,15,17,23H,3-5,11,13-14H2,1-2H3;2-8H,1H3;8H,4-7,11H2,1-3H3/t20-;18-;19-;2*17-;;8-/m11111.1/s1 |
| InChIKey | GUDTYVFPZKFCKF-HODOXNFISA-N |
| XLogP | 20.88 |
| TPSA | 680.51 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 208 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2992.07 |
| LogP ≤ 5 | 20.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 51 |
| 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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