C156H200Cl4N28O20S3 — CID 160571742
benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]piperidine-1-carboxylate;benzyl 3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 160571742) has the molecular formula C156H200Cl4N28O20S3 and a molecular weight of 3025.50 g/mol. Its IUPAC name is benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]piperidine-1-carboxylate;benzyl 3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propylpyrrolo[2,3-d]pyrimidin-4-amine.
| Compound Name | benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]piperidine-1-carboxylate;benzyl 3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propylpyrrolo[2,3-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 160571742 |
| Molecular Formula | C156H200Cl4N28O20S3 |
| Molecular Weight | 3025.50 g/mol |
| Exact Mass | 3021.34 |
| IUPAC Name | benzyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;benzyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]piperidine-1-carboxylate;benzyl 3-(propylamino)piperidine-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[propyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;7-(4-methylphenyl)sulfonyl-N-piperidin-3-yl-N-propylpyrrolo[2,3-d]pyrimidin-4-amine |
| SMILES | CC(C)(C)OC(=O)NC1CCCN(C(=O)OCc2ccccc2)C1.CCCN(C(=O)OC(C)(C)C)C1CCCN(C(=O)OCc2ccccc2)C1.CCCN(c1ncnc2[nH]ccc12)C1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1CCCN(C(=O)OCc2ccccc2)C1.CCCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1CCCNC1.CCCNC1CCCN(C(=O)OCc2ccccc2)C1 |
| InChI | InChI=1S/C29H32Cl2N6O3S.C29H33N5O4S.C22H26Cl2N6O.C21H27N5O2S.C21H32N2O4.C18H26N2O4.C16H24N2O2/c1-3-11-36(24-5-4-12-35(18-24)27(38)17-32-23-15-21(30)14-22(31)16-23)28-26-10-13-37(29(26)34-19-33-28)41(39,40)25-8-6-20(2)7-9-25;1-3-16-33(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;1-2-7-30(22-19-5-6-25-21(19)27-14-28-22)18-4-3-8-29(13-18)20(31)12-26-17-10-15(23)9-16(24)11-17;1-3-12-25(17-5-4-11-22-14-17)20-19-10-13-26(21(19)24-15-23-20)29(27,28)18-8-6-16(2)7-9-18;1-5-13-23(20(25)27-21(2,3)4)18-12-9-14-22(15-18)19(24)26-16-17-10-7-6-8-11-17;1-18(2,3)24-16(21)19-15-10-7-11-20(12-15)17(22)23-13-14-8-5-4-6-9-14;1-2-10-17-15-9-6-11-18(12-15)16(19)20-13-14-7-4-3-5-8-14/h6-10,13-16,19,24,32H,3-5,11-12,17-18H2,1-2H3;4-6,8-9,11-15,18,21,24H,3,7,10,16-17,19-20H2,1-2H3;5-6,9-11,14,18,26H,2-4,7-8,12-13H2,1H3,(H,25,27,28);6-10,13,15,17,22H,3-5,11-12,14H2,1-2H3;6-8,10-11,18H,5,9,12-16H2,1-4H3;4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21);3-5,7-8,15,17H,2,6,9-13H2,1H3 |
| InChIKey | RAQFXVVXZBUCKL-UHFFFAOYSA-N |
| XLogP | 28.66 |
| TPSA | 523.85 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3025.50 |
| LogP ≤ 5 | 28.66 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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