(4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
C157H185Cl3F6N56S8 — CID 160906854
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
SMILESCc1ncccc1Sc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2ncnc12.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(C(F)(F)F)c3)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3Cl)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3C(F)(F)F)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3Cl)c3ncnn13)CC2.Nc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c(Cl)n1.Nc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)cc1
InChIInChI=1S/C21H23F3N6S.C20H22F3N7S.2C20H25N7S.C19H23ClN8S.2C19H22ClN7S.C19H23N7S/c22-21(23,24)14-3-1-4-15(11-14)31-16-12-26-19(30-18(16)27-13-28-30)29-9-7-20(8-10-29)6-2-5-17(20)25;21-20(22,23)13-10-25-7-3-14(13)31-15-11-26-18(30-17(15)27-12-28-30)29-8-5-19(6-9-29)4-1-2-16(19)24;1-14-15(4-3-9-22-14)28-16-12-23-19(27-18(16)24-13-25-27)26-10-7-20(8-11-26)6-2-5-17(20)21;21-14-3-5-15(6-4-14)28-16-12-23-19(27-18(16)24-13-25-27)26-10-8-20(9-11-26)7-1-2-17(20)22;20-16-12(3-4-15(22)26-16)29-13-10-23-18(28-17(13)24-11-25-28)27-8-6-19(7-9-27)5-1-2-14(19)21;20-16-13(3-2-8-22-16)28-14-11-23-18(27-17(14)24-12-25-27)26-9-6-19(7-10-26)5-1-4-15(19)21;20-13-10-22-7-3-14(13)28-15-11-23-18(27-17(15)24-12-25-27)26-8-5-19(6-9-26)4-1-2-16(19)21;20-16-4-1-5-19(16)6-9-25(10-7-19)18-22-12-15(17-23-13-24-26(17)18)27-14-3-2-8-21-11-14/h1,3-4,11-13,17H,2,5-10,25H2;3,7,10-12,16H,1-2,4-6,8-9,24H2;3-4,9,12-13,17H,2,5-8,10-11,21H2,1H3;3-6,12-13,17H,1-2,7-11,21-22H2;3-4,10-11,14H,1-2,5-9,21H2,(H2,22,26);2-3,8,11-12,15H,1,4-7,9-10,21H2;3,7,10-12,16H,1-2,4-6,8-9,21H2;2-3,8,11-13,16H,1,4-7,9-10,20H2/t17-;16-;2*17-;14-;15-;2*16-/m11111111/s1
InChIKeySQGKBXLLTMGVLR-RAXWYDQUSA-N
MW3333.48 g/mol
LogP26.83
Rot. Bonds24
About (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
(4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (PubChem CID 160906854) has the molecular formula C157H185Cl3F6N56S8 and a molecular weight of 3333.48 g/mol. Its IUPAC name is (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.
Molecular Properties
| Compound Name | (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine |
|---|---|
| PubChem CID | 160906854 |
| Molecular Formula | C157H185Cl3F6N56S8 |
| Molecular Weight | 3333.48 g/mol |
| Exact Mass | 3329.29 |
| IUPAC Name | (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine |
| SMILES | Cc1ncccc1Sc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2ncnc12.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(C(F)(F)F)c3)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3Cl)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3C(F)(F)F)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3Cl)c3ncnn13)CC2.Nc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c(Cl)n1.Nc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)cc1 |
| InChI | InChI=1S/C21H23F3N6S.C20H22F3N7S.2C20H25N7S.C19H23ClN8S.2C19H22ClN7S.C19H23N7S/c22-21(23,24)14-3-1-4-15(11-14)31-16-12-26-19(30-18(16)27-13-28-30)29-9-7-20(8-10-29)6-2-5-17(20)25;21-20(22,23)13-10-25-7-3-14(13)31-15-11-26-18(30-17(15)27-12-28-30)29-8-5-19(6-9-29)4-1-2-16(19)24;1-14-15(4-3-9-22-14)28-16-12-23-19(27-18(16)24-13-25-27)26-10-7-20(8-11-26)6-2-5-17(20)21;21-14-3-5-15(6-4-14)28-16-12-23-19(27-18(16)24-13-25-27)26-10-8-20(9-11-26)7-1-2-17(20)22;20-16-12(3-4-15(22)26-16)29-13-10-23-18(28-17(13)24-11-25-28)27-8-6-19(7-9-27)5-1-2-14(19)21;20-16-13(3-2-8-22-16)28-14-11-23-18(27-17(14)24-12-25-27)26-9-6-19(7-10-26)5-1-4-15(19)21;20-13-10-22-7-3-14(13)28-15-11-23-18(27-17(15)24-12-25-27)26-8-5-19(6-9-26)4-1-2-16(19)21;20-16-4-1-5-19(16)6-9-25(10-7-19)18-22-12-15(17-23-13-24-26(17)18)27-14-3-2-8-21-11-14/h1,3-4,11-13,17H,2,5-10,25H2;3,7,10-12,16H,1-2,4-6,8-9,24H2;3-4,9,12-13,17H,2,5-8,10-11,21H2,1H3;3-6,12-13,17H,1-2,7-11,21-22H2;3-4,10-11,14H,1-2,5-9,21H2,(H2,22,26);2-3,8,11-12,15H,1,4-7,9-10,21H2;3,7,10-12,16H,1-2,4-6,8-9,21H2;2-3,8,11-13,16H,1,4-7,9-10,20H2/t17-;16-;2*17-;14-;15-;2*16-/m11111111/s1 |
| InChIKey | SQGKBXLLTMGVLR-RAXWYDQUSA-N |
| XLogP | 26.83 |
| TPSA | 708.10 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 64 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 230 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3333.48 |
| LogP ≤ 5 | 26.83 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 64 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine (CID 160906854) is (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is Cc1ncccc1Sc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2ncnc12.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(C(F)(F)F)c3)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3cccnc3Cl)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3C(F)(F)F)c3ncnn13)CC2.N[C@@H]1CCCC12CCN(c1ncc(Sc3ccncc3Cl)c3ncnn13)CC2.Nc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)c(Cl)n1.Nc1ccc(Sc2cnc(N3CCC4(CCC[C@H]4N)CC3)n3ncnc23)cc1.
What is the InChIKey of (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
The InChIKey is SQGKBXLLTMGVLR-RAXWYDQUSA-N. The full InChI is InChI=1S/C21H23F3N6S.C20H22F3N7S.2C20H25N7S.C19H23ClN8S.2C19H22ClN7S.C19H23N7S/c22-21(23,24)14-3-1-4-15(11-14)31-16-12-26-19(30-18(16)27-13-28-30)29-9-7-20(8-10-29)6-2-5-17(20)25;21-20(22,23)13-10-25-7-3-14(13)31-15-11-26-18(30-17(15)27-12-28-30)29-8-5-19(6-9-29)4-1-2-16(19)24;1-14-15(4-3-9-22-14)28-16-12-23-19(27-18(16)24-13-25-27)26-10-7-20(8-11-26)6-2-5-17(20)21;21-14-3-5-15(6-4-14)28-16-12-23-19(27-18(16)24-13-25-27)26-10-8-20(9-11-26)7-1-2-17(20)22;20-16-12(3-4-15(22)26-16)29-13-10-23-18(28-17(13)24-11-25-28)27-8-6-19(7-9-27)5-1-2-14(19)21;20-16-13(3-2-8-22-16)28-14-11-23-18(27-17(14)24-12-25-27)26-9-6-19(7-10-26)5-1-4-15(19)21;20-13-10-22-7-3-14(13)28-15-11-23-18(27-17(15)24-12-25-27)26-8-5-19(6-9-26)4-1-2-16(19)21;20-16-4-1-5-19(16)6-9-25(10-7-19)18-22-12-15(17-23-13-24-26(17)18)27-14-3-2-8-21-11-14/h1,3-4,11-13,17H,2,5-10,25H2;3,7,10-12,16H,1-2,4-6,8-9,24H2;3-4,9,12-13,17H,2,5-8,10-11,21H2,1H3;3-6,12-13,17H,1-2,7-11,21-22H2;3-4,10-11,14H,1-2,5-9,21H2,(H2,22,26);2-3,8,11-12,15H,1,4-7,9-10,21H2;3,7,10-12,16H,1-2,4-6,8-9,21H2;2-3,8,11-13,16H,1,4-7,9-10,20H2/t17-;16-;2*17-;14-;15-;2*16-/m11111111/s1.
What are the key properties of (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine?
(4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine has a molecular weight of 3333.48 g/mol, XLogP of 26.83, 24 rotatable bonds, 10 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[8-[(6-amino-2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-(4-aminophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-chloro-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-(8-pyridin-3-ylsulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[8-[[3-(trifluoromethyl)-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 160906854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160906854 — identifiers, structure, computed properties (public domain)
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