C90H112Cl5N19O15S3 — CID 159636991
5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol (PubChem CID 159636991) has the molecular formula C90H112Cl5N19O15S3 and a molecular weight of 1973.47 g/mol. Its IUPAC name is 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol.
| Compound Name | 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol |
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| PubChem CID | 159636991 |
| Molecular Formula | C90H112Cl5N19O15S3 |
| Molecular Weight | 1973.47 g/mol |
| Exact Mass | 1969.62 |
| IUPAC Name | 5-azido-2-ethyl-1-methylsulfonylpiperidine;tert-butyl 5-amino-2-(hydroxymethyl)piperidine-1-carboxylate;(2-chloro-4-methylphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[(6-ethyl-1-methylsulfonylpiperidin-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;6-ethyl-1-methylsulfonylpiperidin-3-amine;propan-2-ol |
| SMILES | CC(C)(C)OC(=O)N1CC(N)CCC1CO.CC(C)O.CCC1CCC(N)CN1S(C)(=O)=O.CCC1CCC(N=[N+]=[N-])CN1S(C)(=O)=O.CCC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1S(C)(=O)=O.Cc1ccc(C(=O)c2c[nH]c3ncnc(Cl)c23)c(Cl)c1.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12 |
| InChI | InChI=1S/C27H28ClN5O4S.C19H11Cl2N3O2.C14H9Cl2N3O.C11H22N2O3.C8H16N4O2S.C8H18N2O2S.C3H8O/c1-3-18-10-9-17(15-33(18)38(2,35)36)32-27-24-22(14-29-26(24)30-16-31-27)25(34)21-12-11-20(13-23(21)28)37-19-7-5-4-6-8-19;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-7-2-3-8(10(15)4-7)12(20)9-5-17-14-11(9)13(16)18-6-19-14;1-11(2,3)16-10(15)13-6-8(12)4-5-9(13)7-14;1-3-8-5-4-7(10-11-9)6-12(8)15(2,13)14;1-3-8-5-4-7(9)6-10(8)13(2,11)12;1-3(2)4/h4-8,11-14,16-18H,3,9-10,15H2,1-2H3,(H2,29,30,31,32);1-10H,(H,22,23,24);2-6H,1H3,(H,17,18,19);8-9,14H,4-7,12H2,1-3H3;7-8H,3-6H2,1-2H3;7-8H,3-6,9H2,1-2H3;3-4H,1-2H3 |
| InChIKey | MPWGHPYUVCMELK-UHFFFAOYSA-N |
| XLogP | 17.08 |
| TPSA | 489.35 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1973.47 |
| LogP ≤ 5 | 17.08 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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