24891822 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 9 9 9 8 8 8 8 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 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 20 20 20 21 21 23 23 24 25 25 26 27 27 27 28 29 29 30 30 31 31 31 32 33 34 34 34 35 36 36 36 37 37 37 37 22 34 35 38 65 38 12 17 23 12 14 43 13 17 26 28 13 16 15 39 40 18 41 42 19 21 26 27 44 45 22 46 22 24 25 24 47 28 48 49 29 30 50 51 52 53 54 32 55 33 56 32 33 35 57 58 59 60 61 36 62 63 64 38 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 55 56 57 58 59 60 61 62 63 64 65 4.7164 4.3504 5.7164 6.7988 11.2988 6.9484 6.0824 2.269 3.5259 3.2152 0.5369 3.2152 3.7988 2.858 3.1687 4.7988 2.269 2.5008 5.2988 6.7988 5.2988 6.2988 1.403 6.2988 7.7988 1.403 2.8115 0.5369 8.2988 8.2988 9.7988 9.2988 9.2988 6.2988 10.7988 11.2988 5.2164 6.0824 2.3111 2.4755 3.7156 3.5512 4.1325 1.9539 2.1183 4.9888 4.9888 1.403 6.6088 1.403 3.4008 3.0041 2.2222 0 7.9888 7.9888 9.6088 9.6088 5.7619 5.9888 6.8358 11.8358 11.6088 10.7619 7.4854 1.732 0.366 0 5.7678 6.6338 0.866 2.366 7.9998 9.2551 6.6951 6.9998 8.3046 7.4998 9.9994 10.9499 7.4998 6.9998 11.6942 6.6338 7.4998 8.3659 6.6338 8.4998 8.3659 7.4998 6.4998 12.6447 7.9998 8.3659 6.6338 7.4998 8.3659 6.6338 4.9018 7.4998 8.3659 0.866 1.366 10.2914 9.5115 10.6579 11.4378 9.383 11.9862 11.2063 6.0969 8.9028 9.1198 8.9028 5.8798 12.4521 13.2341 12.8374 8.3099 8.9028 6.0969 8.9028 6.0969 5.2118 4.3648 4.5918 8.0559 8.9028 8.6759 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 16 16 17 19 20 20 21 23 25 25 29 30 31 31 12 17 23 13 17 26 28 13 19 21 26 22 22 24 24 28 29 30 32 33 32 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB9800000000000000000000000000001600000003C608000000000005801F400001F00100800000C0CC19F163FBE9FCC1E00A803B6F76C0082882D3532A009D8A13E7CD88C6EF2C4BD1B9431286CD013C8E9A7B8D8F28EC0000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[3-(butylamino)-2-imidazo[1,2-a]pyrazinyl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-[3-(butylamino)imidazo[1,2-a]pyrazin-2-yl]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26N4O2.C2HF3O2/c1-4-5-12-27-25-24(28-23-16-26-13-14-29(23)25)20-10-11-21(22(15-20)31-3)19-8-6-18(7-9-19)17(2)30;3-2(4,5)1(6)7/h6-11,13-16,27H,4-5,12H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LXTXDLFDBJNPCC-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.19843984 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H27F3N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C(N=C2N1C=CN=C2)C3=CC(=C(C=C3)C4=CC=C(C=C4)C(=O)C)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C(N=C2N1C=CN=C2)C3=CC(=C(C=C3)C4=CC=C(C=C4)C(=O)C)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.19843984 38 0 0 0 0 0 0 0 2 -1