60210741 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 55 56 57 58 59 60 61 17 16 8 8 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 22 23 23 24 24 25 26 26 27 28 28 28 29 29 30 30 30 32 32 33 27 20 25 18 50 31 12 13 16 14 15 17 20 23 24 17 22 20 21 48 21 22 31 60 61 14 34 35 15 36 37 38 39 40 41 18 42 43 19 44 45 21 46 47 28 26 27 25 49 31 29 30 32 51 52 53 33 54 55 56 57 33 58 59 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 20 2 7 9 47 3 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 55 56 57 58 59 60 61 6.2646 8.9757 2 11.0461 3.732 5.4641 8.1667 7.1962 7.1962 8.0622 11.2272 4.5981 3.732 5.4641 4.5981 2.866 6.3301 2.866 6.3301 8.0622 7.1962 8.0622 7.4236 9.1448 9.6448 7.6315 6.4725 8.9282 6.8883 8.5825 10.6394 5.7294 5.9373 4.1996 4.9966 3.52 3.1215 5.6762 6.0747 4.9966 4.1996 2.654 2.2554 3.0781 3.4766 5.7932 8.0946 6.6592 9.397 2 8.6182 9.4651 9.2382 7.0172 8.7741 9.1722 8.3909 5.1397 5.4765 11.8438 10.975 2.281 1.4978 -4.5955 1.2229 -2.5955 -1.5955 2.8991 -1.5955 1.4045 -0.0955 2.9454 -3.0955 -1.5955 -2.5955 -1.0955 -3.0955 -1.0955 -4.0955 -0.0955 1.9045 0.4045 -1.0955 3.5682 3.107 2.2409 4.5463 3.2592 -1.5955 5.2155 4.8553 2.1364 3.9283 4.9065 -3.5704 -3.5704 -1.0129 -1.7031 -3.1781 -2.4878 -0.6205 -0.6205 -2.5129 -3.2031 -4.6781 -3.9878 0.2145 1.2854 1.7145 3.6734 -5.2155 -2.1324 -1.9055 -1.0585 5.8219 4.2657 5.0469 5.445 3.7367 5.3213 2.8806 3.5118 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 10 10 17 19 20 23 23 26 27 29 32 17 22 21 22 19 21 9 26 27 29 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 708 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004400000000000000000000000001000000003C588000000000000001C000001E06100800000C0AE1DB26B3F097C81208A802277674008280296107B00998A03866D88A7822C1DBD1D42408689002D8C8E71080000E00000020000200100000004000040020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-2H-thiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-2H-thiazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2<I>H</I>-1,3-thiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-chloranyl-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-2H-1,3-thiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazino]-2-methyl-pyrimidin-4-yl]amino]-4-thiazoline-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28ClN7O2S/c1-14-4-3-5-16(23)20(14)30-13-17(21(24)32)33-22(30)27-18-12-19(26-15(2)25-18)29-8-6-28(7-9-29)10-11-31/h3-5,12-13,22,31H,6-11H2,1-2H3,(H2,24,32)(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFLIWYDVJDDJCU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.1713720 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28ClN7O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)Cl)N2C=C(SC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)Cl)N2C=C(SC2NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.1713720 33 1 0 1 0 0 0 0 1 -1