59507621 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 16 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 21 22 22 23 24 24 28 28 29 29 30 31 31 32 32 33 33 34 34 35 26 30 25 25 25 15 16 13 14 17 17 18 17 19 19 26 45 23 27 26 28 27 49 50 15 36 37 16 38 39 40 41 42 43 20 21 21 22 23 44 24 25 46 27 47 29 30 31 32 48 33 51 34 52 35 53 35 54 55 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 2 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 55 7.8376 4.269 3.269 5.269 10.3312 8.5991 6.8671 7.7331 6.8671 4.269 8.6466 2.5369 9.4651 8.5991 10.3312 9.4651 7.7331 6.001 6.8671 5.135 6.001 4.269 5.135 3.403 4.269 7.7331 3.403 9.3158 10.3103 8.8158 10.8981 10.717 11.8926 11.7115 12.2993 9.8637 9.0666 7.9885 8.3871 10.9417 10.5432 9.0666 9.8637 5.4641 6.3301 5.672 2.866 9.0679 2.5369 2 10.6459 10.3526 12.257 11.9637 12.9159 3.2033 1.2088 0.2088 0.2088 -2.2912 -1.2912 -1.2912 0.2088 1.7088 -2.7912 1.802 -2.7912 -0.7912 -2.2912 -1.2912 -2.7912 -0.7912 -0.7912 0.7088 -1.2912 0.2088 -0.7912 -2.2912 -1.2912 0.2088 2.2088 -2.2912 2.5452 2.4407 3.4112 3.2497 1.5271 3.1452 1.4226 2.2316 -0.3163 -0.3163 -2.1836 -2.8738 -1.3989 -0.7086 -3.2662 -3.2662 0.5188 2.0188 -2.6012 -0.9812 3.9776 -3.4112 -2.4812 3.8161 1.0255 3.6467 0.8562 2.1668 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 10 10 11 11 18 19 20 20 22 24 28 29 29 31 32 33 34 26 30 17 18 17 19 23 27 26 28 21 21 22 23 24 27 30 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1804000000000000000000000000001600000003C58B100000000000001FC00001F04100000000C08E5DE16BDB197C81408A4033667640082F0A9710AB909D8343864988A28E2E0D9D1872408689002D8C8271080800E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]-4-phenyl-thiazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-(4-morpholinyl)-4-pyrimidinyl]-4-phenyl-2-thiazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[6-[6-azanyl-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]-(4-phenylthiazol-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20F3N7OS/c24-23(25,26)16-10-19(27)28-12-15(16)17-11-20(31-21(29-17)33-6-8-34-9-7-33)32-22-30-18(13-35-22)14-4-2-1-3-5-14/h1-5,10-13H,6-9H2,(H2,27,28)(H,29,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HRKLHXAWCDUDFO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.14021395 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20F3N7OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=NC(=CC(=N2)NC3=NC(=CS3)C4=CC=CC=C4)C5=CN=C(C=C5C(F)(F)F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=NC(=CC(=N2)NC3=NC(=CS3)C4=CC=CC=C4)C5=CN=C(C=C5C(F)(F)F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.14021395 35 0 0 0 0 0 0 0 1 -1