56603514 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 66 67 68 69 70 71 72 73 74 75 76 9 9 9 8 8 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 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 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 24 25 27 27 27 28 29 29 29 30 30 30 31 31 32 32 33 33 34 35 35 36 37 38 38 39 39 40 40 40 40 37 41 76 41 15 21 22 16 23 52 23 24 23 26 24 27 28 25 28 26 31 61 34 37 72 17 18 42 19 20 43 19 44 45 20 46 47 48 49 50 51 53 54 55 56 57 58 25 26 29 30 59 60 62 63 64 65 66 67 32 33 34 68 35 69 36 36 70 71 38 39 73 74 75 41 1 1 1 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 66 67 68 69 70 71 72 73 74 75 76 11.074 9.708 10.074 0.5369 12.3061 11.4401 2.269 2.269 4.001 3.135 5.8133 5.8133 4.001 2.269 2.269 2.269 3.135 1.403 3.135 1.403 1.403 3.135 3.135 4.8671 4.8671 4.001 6.1239 6.3969 7.1024 5.4561 3.135 3.135 2.269 2.269 1.403 1.403 1.403 1.403 0.5369 10.574 11.4401 1.732 1.732 3.3471 3.7456 0.7924 1.1909 3.7456 3.3471 1.1909 0.7924 1.732 1.093 0.866 1.713 2.825 3.672 3.445 6.3166 7.0169 4.538 6.9746 7.7091 7.2303 4.9946 5.042 5.9176 3.672 2.269 0.866 0.866 2.8059 1.9399 0.5369 0 12.843 5.6455 6.0115 7.3775 11.0369 6.5115 8.0115 1.0369 5.0369 5.0369 6.5369 5.2322 6.8417 8.0369 11.0369 2.0369 4.0369 2.5369 2.5369 3.5369 3.5369 0.5369 0.5369 5.5369 5.5369 6.5369 7.0369 4.2817 6.0369 4.0755 3.5374 8.5369 9.5369 8.0369 10.0369 8.5369 9.5369 11.5369 12.5369 13.0369 6.5115 7.0115 1.7269 4.3469 1.9543 2.6446 2.6446 1.9543 3.4293 4.1195 4.1195 3.4293 5.3469 1.0739 0.2269 0 0 0.2269 1.0739 3.6924 6.0369 8.3469 3.4688 3.9476 4.6821 3.9514 3.0759 3.1233 9.8469 7.4169 8.2269 9.8469 11.3469 12.8469 13.6569 12.7269 6.8215 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 24 25 31 31 32 33 34 35 23 24 23 26 24 28 25 28 25 26 32 33 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BF1800000000000000000000000000001600000003C608000000000005801FC00001F00100800000828C1971437F8BFCC1200A80127F37C0082802D3112A009D8A02874D8886862C0D9D1942408689402C8C8A71000000000000000040000000001000008000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-isopropyl-purin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-6-purinyl]amino]phenyl]-2-propenamide;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-purin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-isopropyl-purin-6-yl]amino]phenyl]acrylamide;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H34N8O.C2HF3O2/c1-6-21(34)27-18-8-7-9-19(14-18)28-23-22-24(33(15-26-22)16(2)3)31-25(30-23)29-17-10-12-20(13-11-17)32(4)5;3-2(4,5)1(6)7/h6-9,14-17,20H,1,10-13H2,2-5H3,(H,27,34)(H2,28,29,30,31);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KZTGRVNAOYXIKY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.27842149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35F3N8O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C=NC2=C(N=C(N=C21)NC3CCC(CC3)N(C)C)NC4=CC(=CC=C4)NC(=O)C=C.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C=NC2=C(N=C(N=C21)NC3CCC(CC3)N(C)C)NC4=CC(=CC=C4)NC(=O)C=C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 576.27842149 41 0 0 0 0 0 0 0 2 -1