59507660 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 62 63 64 65 16 9 9 9 8 7 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 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 24 24 25 26 27 27 27 28 28 28 29 29 31 32 32 33 34 34 30 31 35 35 35 16 17 14 15 19 18 21 22 19 24 19 25 25 30 60 23 30 33 36 36 64 65 16 37 38 17 39 40 41 42 43 44 20 45 46 23 47 48 27 49 50 28 51 52 31 26 29 26 53 54 55 56 57 58 59 32 33 61 34 35 62 36 63 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 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 1 1 1 1 1 1 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 56 57 58 59 60 61 62 63 64 65 7.8376 4.269 3.269 5.269 10.3312 8.5991 11.8926 6.8671 7.7331 6.8671 8.6466 4.269 2.5369 9.4651 8.5991 10.3312 9.4651 10.8981 7.7331 10.3103 12.4804 12.2993 9.3158 6.001 6.8671 6.001 13.4749 13.2939 5.135 7.7331 8.8158 4.269 5.135 3.403 4.269 3.403 9.8637 9.0666 7.9885 8.3871 10.9417 10.5432 9.0666 9.8637 11.069 10.3408 10.1394 10.8675 12.6513 11.9231 11.6977 12.3426 5.4641 13.4101 14.0915 13.5397 13.229 13.9105 13.3587 6.3301 9.0679 5.672 2.866 2.5369 2 2.9318 0.9373 -0.0627 -0.0627 -2.5627 -1.5627 2.8737 -1.5627 -0.0627 1.4373 1.5306 -3.0627 -3.0627 -1.0627 -2.5627 -1.5627 -3.0627 2.9782 -1.0627 2.1692 3.6827 1.9601 2.2737 -1.0627 0.4373 -0.0627 3.5782 1.8556 -1.5627 1.9373 3.1397 -1.0627 -2.5627 -1.5627 -0.0627 -2.5627 -0.5877 -0.5877 -2.455 -3.1453 -1.6704 -0.9801 -3.5376 -3.5376 3.5742 3.25 1.5732 1.8974 4.2787 3.9545 1.8101 1.3416 0.2473 2.9616 3.5134 4.1948 1.239 1.7908 2.4722 1.7473 3.7061 -2.8727 -1.2527 -3.6827 -2.7527 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 9 11 11 12 12 23 24 25 29 29 32 34 30 31 19 24 19 25 23 30 33 36 31 26 26 32 33 34 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 670 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BE1804000000000000000000000000001600000002C58B000000000000001F800001F04100000000C08E5DE16BFB197C81408A4033667640082F0A9710AB901D8343864988A28E2E0D9D1872408689002D8C8271080000E80000000000000000000000000000000000000000000 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-[2-(diethylamino)ethyl]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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]-1,3-thiazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]amino]thiazol-4-yl]ethyl-diethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H29F3N8OS/c1-3-33(4-2)6-5-15-14-36-22(29-15)32-20-12-18(30-21(31-20)34-7-9-35-10-8-34)16-13-28-19(27)11-17(16)23(24,25)26/h11-14H,3-10H2,1-2H3,(H2,27,28)(H,29,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NHIATJMNLHUPCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.21371324 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H29F3N8OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCC1=CSC(=N1)NC2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCC1=CSC(=N1)NC2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.21371324 36 0 0 0 0 0 0 0 1 -1