C159H171F3N24O12S6 — CID 159994417
2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol;2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-methylbicyclo[1.1.0]butan-2-ol;4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol;1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-4-fluoro-3-methylpent-1-yn-3-ol;1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol (PubChem CID 159994417) has the molecular formula C159H171F3N24O12S6 and a molecular weight of 2859.67 g/mol. Its IUPAC name is 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol;2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-methylbicyclo[1.1.0]butan-2-ol;4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol;1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-4-fluoro-3-methylpent-1-yn-3-ol;1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol.
| Compound Name | 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol;2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-methylbicyclo[1.1.0]butan-2-ol;4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol;1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-4-fluoro-3-methylpent-1-yn-3-ol;1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol |
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| PubChem CID | 159994417 |
| Molecular Formula | C159H171F3N24O12S6 |
| Molecular Weight | 2859.67 g/mol |
| Exact Mass | 2857.18 |
| IUPAC Name | 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]bicyclo[1.1.0]butan-2-ol;1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol;2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-methylbicyclo[1.1.0]butan-2-ol;4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol;1-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]-4-fluoro-3-methylpent-1-yn-3-ol;1-[2-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopropan-1-ol |
| SMILES | CC(F)C(C)(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)c1.CC1C2C1C2(O)C#Cc1cccc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)c1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(O)CF)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)C6CC65)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CC5F)c4)c3)s2)CC1.Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OCc1cccc(C#CC2(O)CC2)c1 |
| InChI | InChI=1S/C28H30N4O2S.C27H31FN4O2S.C27H28N4O2S.C26H27FN4O2S.C26H29FN4O2S.C25H26N4O2S/c1-17-24-25(17)28(24,33)9-6-18-4-3-5-19(12-18)16-34-22-13-21(14-30-26(22)29)23-15-31-27(35-23)20-7-10-32(2)11-8-20;1-18(28)27(2,33)10-7-19-5-4-6-20(13-19)17-34-23-14-22(15-30-25(23)29)24-16-31-26(35-24)21-8-11-32(3)12-9-21;1-31-9-6-19(7-10-31)26-30-15-24(34-26)20-12-23(25(28)29-14-20)33-16-18-4-2-3-17(11-18)5-8-27(32)21-13-22(21)27;1-31-9-6-19(7-10-31)25-30-15-22(34-25)20-12-21(24(28)29-14-20)33-16-18-4-2-3-17(11-18)5-8-26(32)13-23(26)27;1-26(32,17-27)9-6-18-4-3-5-19(12-18)16-33-22-13-21(14-29-24(22)28)23-15-30-25(34-23)20-7-10-31(2)11-8-20;26-23-21(31-16-18-3-1-2-17(12-18)4-7-25(30)8-9-25)13-20(14-28-23)22-15-29-24(32-22)19-5-10-27-11-6-19/h3-5,12-15,17,20,24-25,33H,7-8,10-11,16H2,1-2H3,(H2,29,30);4-6,13-16,18,21,33H,8-9,11-12,17H2,1-3H3,(H2,29,30);2-4,11-12,14-15,19,21-22,32H,6-7,9-10,13,16H2,1H3,(H2,28,29);2-4,11-12,14-15,19,23,32H,6-7,9-10,13,16H2,1H3,(H2,28,29);3-5,12-15,20,32H,7-8,10-11,16-17H2,1-2H3,(H2,28,29);1-3,12-15,19,27,30H,5-6,8-11,16H2,(H2,26,28) |
| InChIKey | OHIYGMCVBXSAQZ-UHFFFAOYSA-N |
| XLogP | 24.65 |
| TPSA | 515.79 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2859.67 |
| LogP ≤ 5 | 24.65 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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