C128H156Cl4F5N35O8S7 — CID 158648798
(3R,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]methanol;(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-(5-phenylsulfanylpyrazin-2-yl)-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 158648798) has the molecular formula C128H156Cl4F5N35O8S7 and a molecular weight of 2774.16 g/mol. Its IUPAC name is (3R,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]methanol;(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-(5-phenylsulfanylpyrazin-2-yl)-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
| Compound Name | (3R,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]methanol;(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-(5-phenylsulfanylpyrazin-2-yl)-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine |
|---|---|
| PubChem CID | 158648798 |
| Molecular Formula | C128H156Cl4F5N35O8S7 |
| Molecular Weight | 2774.16 g/mol |
| Exact Mass | 2769.96 |
| IUPAC Name | (3R,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]methanol;(3S,4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[(3-chloro-2-fluoro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;(3S,4S)-3-methyl-8-(5-phenylsulfanylpyrazin-2-yl)-2-oxa-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine |
| SMILES | C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(CO)c4)cn3)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cnc(Sc4ccccc4)cn3)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(F)c4Cl)cn3)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N.C[C@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@H]1N.N[C@@H]1COCC12CCN(c1cnc(Sc3ccnc(F)c3Cl)cn1)CC2.N[C@@H]1COCC12CCN(c1cnc(Sc3ccncc3C(F)(F)F)cn1)CC2 |
| InChI | InChI=1S/C20H26N4O2S.C19H24N4OS.C18H21ClFN5OS.2C18H23ClN6OS.C18H20F3N5OS.C17H19ClFN5OS/c1-14-19(21)20(13-26-14)5-7-24(8-6-20)17-10-23-18(11-22-17)27-16-4-2-3-15(9-16)12-25;1-14-18(20)19(13-24-14)7-9-23(10-8-19)16-11-22-17(12-21-16)25-15-5-3-2-4-6-15;1-11-16(21)18(10-26-11)3-6-25(7-4-18)13-8-24-14(9-23-13)27-12-2-5-22-17(20)15(12)19;2*1-11-16(20)18(10-26-11)3-6-25(7-4-18)13-8-24-14(9-23-13)27-12-2-5-22-17(21)15(12)19;19-18(20,21)12-7-23-4-1-13(12)28-16-9-24-15(8-25-16)26-5-2-17(3-6-26)11-27-10-14(17)22;18-15-11(1-4-21-16(15)19)26-14-8-22-13(7-23-14)24-5-2-17(3-6-24)10-25-9-12(17)20/h2-4,9-11,14,19,25H,5-8,12-13,21H2,1H3;2-6,11-12,14,18H,7-10,13,20H2,1H3;2,5,8-9,11,16H,3-4,6-7,10,21H2,1H3;2*2,5,8-9,11,16H,3-4,6-7,10,20H2,1H3,(H2,21,22);1,4,7-9,14H,2-3,5-6,10-11,22H2;1,4,7-8,12H,2-3,5-6,9-10,20H2/t14-,19+;14-,18+;3*11-,16+;14-;12-/m0001011/s1 |
| InChIKey | IBHHNSKMWYZOMR-DZDIRAGSSA-N |
| XLogP | 19.49 |
| TPSA | 586.61 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 187 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2774.16 |
| LogP ≤ 5 | 19.49 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|