C136H173Cl9F4N46O3S8 — CID 158330985
[4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropropanamide;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]formamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine;3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-4-fluorophenyl)sulfanylpyrazin-2-amine (PubChem CID 158330985) has the molecular formula C136H173Cl9F4N46O3S8 and a molecular weight of 3151.80 g/mol. Its IUPAC name is [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropropanamide;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]formamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine;3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-4-fluorophenyl)sulfanylpyrazin-2-amine.
| Compound Name | [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropropanamide;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]formamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine;3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-4-fluorophenyl)sulfanylpyrazin-2-amine |
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| PubChem CID | 158330985 |
| Molecular Formula | C136H173Cl9F4N46O3S8 |
| Molecular Weight | 3151.80 g/mol |
| Exact Mass | 3144.97 |
| IUPAC Name | [4-amino-1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanol;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropropanamide;N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]formamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-amine;3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-[3-amino-2-(trifluoromethyl)phenyl]sulfanylpyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-4-fluorophenyl)sulfanylpyrazin-2-amine |
| SMILES | CC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1.CC1(CN)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.CC1(N)CCN(c2cnc(Sc3ccc(F)cc3Cl)c(N)n2)CC1.CC1(N)CCN(c2cnc(Sc3cccc(N)c3C(F)(F)F)c(N)n2)CC1.CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCl)c3Cl)c(N)n2)CC1.CC1(N)CCN(c2cnc(Sc3cccc(NC=O)c3Cl)c(N)n2)CC1.CNC1(C)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.Nc1cccc(Sc2ncc(N3CCC(N)(CO)CC3)nc2N)c1Cl |
| InChI | InChI=1S/C19H24Cl2N6OS.C17H21Cl2N5S.C17H21ClN6OS.2C17H23ClN6S.C17H21F3N6S.C16H19ClFN5S.C16H21ClN6OS/c1-19(23)6-9-27(10-7-19)14-11-24-18(17(22)26-14)29-13-4-2-3-12(16(13)21)25-15(28)5-8-20;1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19;1-17(20)5-7-24(8-6-17)13-9-21-16(15(19)23-13)26-12-4-2-3-11(14(12)18)22-10-25;1-17(21-2)6-8-24(9-7-17)13-10-22-16(15(20)23-13)25-12-5-3-4-11(19)14(12)18;1-17(10-19)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(20)14(12)18;1-16(23)5-7-26(8-6-16)12-9-24-15(14(22)25-12)27-11-4-2-3-10(21)13(11)17(18,19)20;1-16(20)4-6-23(7-5-16)13-9-21-15(14(19)22-13)24-12-3-2-10(18)8-11(12)17;17-13-10(18)2-1-3-11(13)25-15-14(19)22-12(8-21-15)23-6-4-16(20,9-24)5-7-23/h2-4,11H,5-10,23H2,1H3,(H2,22,26)(H,25,28);2-4,9H,5-8,10,20H2,1H3,(H2,21,23);2-4,9-10H,5-8,20H2,1H3,(H2,19,23)(H,22,25);3-5,10,21H,6-9,19H2,1-2H3,(H2,20,23);2-4,9H,5-8,10,19-20H2,1H3,(H2,21,23);2-4,9H,5-8,21,23H2,1H3,(H2,22,25);2-3,8-9H,4-7,20H2,1H3,(H2,19,22);1-3,8,24H,4-7,9,18,20H2,(H2,19,22) |
| InChIKey | GPZVFCJZOQLSNX-UHFFFAOYSA-N |
| XLogP | 24.80 |
| TPSA | 817.00 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 206 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3151.80 |
| LogP ≤ 5 | 24.80 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 55 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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