C114H137Cl3F14N38O5S6 — CID 159134082
(2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine;(2R,4S)-4-amino-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol;(2S,4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine (PubChem CID 159134082) has the molecular formula C114H137Cl3F14N38O5S6 and a molecular weight of 2684.34 g/mol. Its IUPAC name is (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine;(2R,4S)-4-amino-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol;(2S,4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine.
| Compound Name | (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine;(2R,4S)-4-amino-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol;(2S,4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine |
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| PubChem CID | 159134082 |
| Molecular Formula | C114H137Cl3F14N38O5S6 |
| Molecular Weight | 2684.34 g/mol |
| Exact Mass | 2680.88 |
| IUPAC Name | (2S,4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine;(2R,4S)-4-amino-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-2-ol;(2S,4R)-8-[6-amino-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2,2-difluoro-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-imino-2,8-diazaspiro[4.5]decan-3-one;(2R,4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-methoxy-8-azaspiro[4.5]decan-4-amine |
| SMILES | CO[C@@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4ccnc(Cl)c4Cl)c(N)n3)CC2)C1.CO[C@@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)C1.CO[C@H]1C[C@@H](N)C2(CCN(c3cnc(Sc4cccnc4C(F)(F)F)c(N)n3)CC2)C1.Nc1nc(N2CCC3(CC2)CC(F)(F)CC3N)cnc1Sc1cccnc1C(F)(F)F.Nc1nc(N2CCC3(CC2)C[C@@H](O)C[C@@H]3N)cnc1Sc1cccnc1C(F)(F)F.[H]/N=C1\NC(=O)CC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2 |
| InChI | InChI=1S/C20H25F3N6OS.C19H24Cl2N6OS.C19H26ClN7OS.C19H21F5N6S.C19H23F3N6OS.C18H18F3N7OS/c1-30-12-9-14(24)19(10-12)4-7-29(8-5-19)15-11-27-18(17(25)28-15)31-13-3-2-6-26-16(13)20(21,22)23;1-28-11-8-13(22)19(9-11)3-6-27(7-4-19)14-10-25-18(17(23)26-14)29-12-2-5-24-16(21)15(12)20;1-28-11-8-13(21)19(9-11)3-6-27(7-4-19)14-10-25-18(17(23)26-14)29-12-2-5-24-16(22)15(12)20;20-18(21)8-12(25)17(10-18)3-6-30(7-4-17)13-9-28-16(15(26)29-13)31-11-2-1-5-27-14(11)19(22,23)24;20-19(21,22)15-12(2-1-5-25-15)30-17-16(24)27-14(10-26-17)28-6-3-18(4-7-28)9-11(29)8-13(18)23;19-18(20,21)13-10(2-1-5-24-13)30-15-14(22)26-11(9-25-15)28-6-3-17(4-7-28)8-12(29)27-16(17)23/h2-3,6,11-12,14H,4-5,7-10,24H2,1H3,(H2,25,28);2,5,10-11,13H,3-4,6-9,22H2,1H3,(H2,23,26);2,5,10-11,13H,3-4,6-9,21H2,1H3,(H2,22,24)(H2,23,26);1-2,5,9,12H,3-4,6-8,10,25H2,(H2,26,29);1-2,5,10-11,13,29H,3-4,6-9,23H2,(H2,24,27);1-2,5,9H,3-4,6-8H2,(H2,22,26)(H2,23,27,29)/t12-,14+;2*11-,13-;;11-,13-;/m011.0./s1 |
| InChIKey | KHGIRUQXEZZTEB-MXSATWTOSA-N |
| XLogP | 18.91 |
| TPSA | 664.57 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2684.34 |
| LogP ≤ 5 | 18.91 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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