C169H218Cl4N30O24S3 — CID 157194388
benzyl acetate;benzyl (3S)-3-(ethylamino)piperidine-1-carboxylate;benzyl (3S)-3-[ethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3S)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;2-(3,5-dichloroanilino)-1-[(3S)-3-[ethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-ethyl-7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 157194388) has the molecular formula C169H218Cl4N30O24S3 and a molecular weight of 3291.80 g/mol. Its IUPAC name is benzyl acetate;benzyl (3S)-3-(ethylamino)piperidine-1-carboxylate;benzyl (3S)-3-[ethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3S)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;2-(3,5-dichloroanilino)-1-[(3S)-3-[ethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-ethyl-7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
| Compound Name | benzyl acetate;benzyl (3S)-3-(ethylamino)piperidine-1-carboxylate;benzyl (3S)-3-[ethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3S)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;2-(3,5-dichloroanilino)-1-[(3S)-3-[ethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-ethyl-7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 157194388 |
| Molecular Formula | C169H218Cl4N30O24S3 |
| Molecular Weight | 3291.80 g/mol |
| Exact Mass | 3287.47 |
| IUPAC Name | benzyl acetate;benzyl (3S)-3-(ethylamino)piperidine-1-carboxylate;benzyl (3S)-3-[ethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;benzyl (3S)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;2-(3,5-dichloroanilino)-1-[(3S)-3-[ethyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone;N-ethyl-7-(4-methylphenyl)sulfonyl-N-[(3S)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine |
| SMILES | CC(=O)OCc1ccccc1.CC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.CCN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.CCN(c1ncnc2[nH]ccc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.CCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCN(C(=O)OCc2ccccc2)C1.CCN(c1ncnc2c1ccn2S(=O)(=O)c1ccc(C)cc1)[C@H]1CCCNC1.CCN[C@H]1CCCN(C(=O)OCc2ccccc2)C1 |
| InChI | InChI=1S/C28H30Cl2N6O3S.C28H31N5O4S.C21H24Cl2N6O.C20H25N5O2S.C20H30N2O4.C18H26N2O4.C15H22N2O2.C10H20N2O2.C9H10O2/c1-3-35(23-5-4-11-34(17-23)26(37)16-31-22-14-20(29)13-21(30)15-22)27-25-10-12-36(28(25)33-18-32-27)40(38,39)24-8-6-19(2)7-9-24;1-3-32(23-10-7-16-31(18-23)28(34)37-19-22-8-5-4-6-9-22)26-25-15-17-33(27(25)30-20-29-26)38(35,36)24-13-11-21(2)12-14-24;1-2-29(21-18-5-6-24-20(18)26-13-27-21)17-4-3-7-28(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16;1-3-24(16-5-4-11-21-13-16)19-18-10-12-25(20(18)23-14-22-19)28(26,27)17-8-6-15(2)7-9-17;1-5-22(19(24)26-20(2,3)4)17-12-9-13-21(14-17)18(23)25-15-16-10-7-6-8-11-16;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;1-2-16-14-9-6-10-17(11-14)15(18)19-12-13-7-4-3-5-8-13;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-8(10)11-7-9-5-3-2-4-6-9/h6-10,12-15,18,23,31H,3-5,11,16-17H2,1-2H3;4-6,8-9,11-15,17,20,23H,3,7,10,16,18-19H2,1-2H3;5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27);6-10,12,14,16,21H,3-5,11,13H2,1-2H3;6-8,10-11,17H,5,9,12-15H2,1-4H3;4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21);3-5,7-8,14,16H,2,6,9-12H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);2-6H,7H2,1H3/t2*23-;17-;16-;17-;15-;14-;8-;/m00000000./s1 |
| InChIKey | AQBONIRYWKYBDJ-GYTSRVQMSA-N |
| XLogP | 29.33 |
| TPSA | 600.51 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 230 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3291.80 |
| LogP ≤ 5 | 29.33 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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