24877546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 27 29 29 29 28 29 9 10 13 11 12 38 13 14 13 15 14 16 39 14 15 15 18 40 11 30 31 12 32 33 34 35 36 37 17 19 20 21 22 23 24 41 25 42 43 44 45 26 46 27 47 25 48 49 28 50 28 51 52 53 54 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 9.7942 4.5981 4.5981 3.732 5.4641 2.866 4.5981 6.3301 3.732 5.4641 3.732 5.4641 4.5981 3.732 5.4641 2.866 3.732 7.1962 2 3.732 4.5981 8.0622 7.1962 2 2.866 8.9282 8.0622 8.9282 10.6603 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.5981 2.3291 6.3301 1.4631 4.269 4.2881 5.135 4.9081 8.0622 6.6592 1.4631 2.866 9.4651 8.0622 10.9703 11.1972 10.3503 -0.69 -1.69 -3.69 -0.19 -0.19 1.31 1.31 1.31 -2.19 -2.19 -3.19 -3.19 -0.69 0.81 0.81 2.31 2.81 0.81 2.81 3.81 2.31 1.31 -0.19 3.81 4.31 0.81 -0.69 -0.19 -0.19 -1.6074 -2.2977 -2.2977 -1.6074 -3.0823 -3.7726 -3.7726 -3.0823 -4.31 1 1.93 2.5 4.12 1.7731 2 2.8469 1.93 -0.5 4.12 4.93 1.12 -1.31 -0.7269 0.12 0.3469 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 16 16 17 18 18 19 20 22 23 24 26 27 13 14 13 15 14 15 17 19 20 22 23 24 25 26 27 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80004000000000000000000000000000000000003C788100000000000001D000001C04100000000C08C15804B3D187C81008A00224426400820009210A90098898086488886822E09991942008689002C8C8271080000E00040000000200000008000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4-(4-methylsulfanylphenyl)-N2-(o-tolyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-(2-methylphenyl)-N4-[4-(methylthio)phenyl]-6-(1-piperazinyl)-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-<I>N</I>-(2-methylphenyl)-4-<I>N</I>-(4-methylsulfanylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-N-(2-methylphenyl)-4-N-(4-methylsulfanylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-(2-methylphenyl)-N4-(4-methylsulfanylphenyl)-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[4-(methylthio)anilino]-6-piperazino-s-triazin-2-yl]-(o-tolyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N7S/c1-15-5-3-4-6-18(15)24-20-25-19(23-16-7-9-17(29-2)10-8-16)26-21(27-20)28-13-11-22-12-14-28/h3-10,22H,11-14H2,1-2H3,(H2,23,24,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WFFKIMATSWGKIG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.18921500 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)SC)N4CCNCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)SC)N4CCNCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.18921500 29 0 0 0 0 0 0 0 1 -1