C94H110Cl5F6N25OS5 — CID 163487752
3-(3-amino-2-chlorophenyl)sulfanyl-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine;(3S,4R)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;5-amino-3-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;3-(2,3-dichlorophenyl)sulfanyl-6-(3-methyl-7-azaspiro[3.5]nonan-7-yl)pyrazin-2-amine;6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (PubChem CID 163487752) has the molecular formula C94H110Cl5F6N25OS5 and a molecular weight of 2057.68 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine;(3S,4R)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;5-amino-3-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;3-(2,3-dichlorophenyl)sulfanyl-6-(3-methyl-7-azaspiro[3.5]nonan-7-yl)pyrazin-2-amine;6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.
| Compound Name | 3-(3-amino-2-chlorophenyl)sulfanyl-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine;(3S,4R)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;5-amino-3-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;3-(2,3-dichlorophenyl)sulfanyl-6-(3-methyl-7-azaspiro[3.5]nonan-7-yl)pyrazin-2-amine;6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine |
|---|---|
| PubChem CID | 163487752 |
| Molecular Formula | C94H110Cl5F6N25OS5 |
| Molecular Weight | 2057.68 g/mol |
| Exact Mass | 2053.63 |
| IUPAC Name | 3-(3-amino-2-chlorophenyl)sulfanyl-6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyrazin-2-amine;(3S,4R)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine;5-amino-3-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;3-(2,3-dichlorophenyl)sulfanyl-6-(3-methyl-7-azaspiro[3.5]nonan-7-yl)pyrazin-2-amine;6-[(3S)-3-methyl-7-azaspiro[3.5]nonan-7-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine |
| SMILES | CC1CCC12CCN(c1cnc(Sc3cccc(Cl)c3Cl)c(N)n1)CC2.C[C@H]1CCC12CCN(c1cnc(Sc3cccc(N)c3Cl)c(N)n1)CC2.C[C@H]1CCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)c(N)n1)CC2.C[C@H]1CCC12CCN(c1nc(N)c(Sc3cccnc3C(F)(F)F)nc1C(N)=O)CC2.Nc1nc(N2CC[C@]3(CC[C@@H]3N)C2)cnc1Sc1cccc(Cl)c1Cl |
| InChI | InChI=1S/C20H23F3N6OS.C19H22Cl2N4S.C19H24ClN5S.C19H22F3N5S.C17H19Cl2N5S/c1-11-4-5-19(11)6-9-29(10-7-19)17-13(16(25)30)27-18(15(24)28-17)31-12-3-2-8-26-14(12)20(21,22)23;1-12-5-6-19(12)7-9-25(10-8-19)15-11-23-18(17(22)24-15)26-14-4-2-3-13(20)16(14)21;1-12-5-6-19(12)7-9-25(10-8-19)15-11-23-18(17(22)24-15)26-14-4-2-3-13(21)16(14)20;1-12-4-5-18(12)6-9-27(10-7-18)14-11-25-17(16(23)26-14)28-13-3-2-8-24-15(13)19(20,21)22;18-10-2-1-3-11(14(10)19)25-16-15(21)23-13(8-22-16)24-7-6-17(9-24)5-4-12(17)20/h2-3,8,11H,4-7,9-10H2,1H3,(H2,24,28)(H2,25,30);2-4,11-12H,5-10H2,1H3,(H2,22,24);2-4,11-12H,5-10,21H2,1H3,(H2,22,24);2-3,8,11-12H,4-7,9-10H2,1H3,(H2,23,26);1-3,8,12H,4-7,9,20H2,(H2,21,23)/t11-;;2*12-;12-,17+/m0.000/s1 |
| InChIKey | CJZCSJUEWJBOTR-XXNQVFFZSA-N |
| XLogP | 22.21 |
| TPSA | 396.11 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2057.68 |
| LogP ≤ 5 | 22.21 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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