56603529 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 16 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 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 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 21 22 22 23 23 24 25 25 26 26 27 28 29 29 31 31 32 32 32 33 33 34 34 35 35 36 36 38 38 38 39 30 31 39 39 39 28 32 37 38 40 69 40 13 19 52 19 21 23 20 21 24 27 14 15 41 16 42 43 17 44 45 18 46 47 18 48 49 50 51 20 22 24 25 26 27 53 54 28 55 29 56 57 30 30 58 33 34 59 60 61 35 62 36 63 37 64 37 65 66 67 68 40 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 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 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 66 67 68 69 7.7988 4.1419 4.5079 5.5079 6.7988 9.7988 6.74 5.874 3.5259 2.269 3.2152 0.5369 2.858 3.1687 1.8795 2.5008 1.2117 1.5223 3.2152 3.7988 2.269 4.7988 1.403 1.403 5.2988 5.2988 0.5369 6.2988 6.2988 6.7988 8.2988 6.2988 9.2988 7.7988 9.7988 8.2988 9.2988 10.7988 5.0079 5.874 2.6654 3.7156 3.5512 1.3532 2.1108 3.0272 2.2696 0.6648 0.8291 1.5018 0.9085 4.1325 1.403 1.403 4.9888 4.9888 0 6.6088 5.7619 5.9888 6.8358 9.6088 7.1788 10.4188 7.9888 10.7988 11.4188 10.7988 7.2769 3.135 10.2696 11.6356 9.9035 1.403 6.5991 10.7696 12.2696 4.8903 3.635 2.3303 2.635 5.6346 6.5851 5.4284 7.3294 6.1726 7.1232 3.9397 3.135 2.635 3.135 4.135 2.135 2.269 4.001 3.635 2.269 4.001 3.135 4.001 0.5369 4.001 4.8671 4.8671 5.7331 5.7331 6.5991 10.7696 11.2696 5.0452 6.2931 7.073 5.1007 4.8531 7.657 7.9046 6.4647 5.6847 7.7428 7.2105 5.0181 4.755 1.515 1.732 4.538 3.945 4.538 0.8469 0 0.2269 3.4641 4.8671 4.8671 6.27 5.9791 6.5991 7.2191 11.0796 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 11 11 12 12 19 21 22 22 23 25 26 28 29 31 31 33 34 35 36 19 21 23 20 21 24 27 20 24 25 26 27 28 29 30 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 682 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB9804000000000000000000000000001600000003C60C100000000005801F400001F04100800000C2CC1DF163FBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B91B9430286CD013E8E827B0D0B20E10800100000020002100020000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclohexyl-2-[3-methoxy-4-(4-methoxyphenyl)sulfanyl-phenyl]imidazo[1,2-a]pyrazin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclohexyl-2-[3-methoxy-4-[(4-methoxyphenyl)thio]phenyl]-3-imidazo[1,2-a]pyrazinamine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-cyclohexyl-2-[3-methoxy-4-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a]pyrazin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclohexyl-2-[3-methoxy-4-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a]pyrazin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclohexyl-2-[3-methoxy-4-(4-methoxyphenyl)sulfanyl-phenyl]imidazo[1,2-a]pyrazin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexyl-[2-[3-methoxy-4-[(4-methoxyphenyl)thio]phenyl]imidazo[1,2-a]pyrazin-3-yl]amine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H28N4O2S.C2HF3O2/c1-31-20-9-11-21(12-10-20)33-23-13-8-18(16-22(23)32-2)25-26(28-19-6-4-3-5-7-19)30-15-14-27-17-24(30)29-25;3-2(4,5)1(6)7/h8-17,19,28H,3-7H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NOPMOKYJHKHZMZ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 574.18616108 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H29F3N4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 574.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=C(N4C=CN=CC4=N3)NC5CCCCC5)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=C(N4C=CN=CC4=N3)NC5CCCCC5)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 574.18616108 40 0 0 0 0 0 0 0 2 -1