53313077 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 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 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 14 14 14 15 16 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 24 25 26 27 28 29 29 30 30 31 31 32 32 32 33 33 34 34 36 36 36 37 25 29 37 37 37 26 32 35 36 38 65 38 13 17 20 13 14 43 15 17 23 28 15 16 39 40 18 19 41 42 23 21 22 24 44 45 28 46 25 47 27 48 49 50 51 52 26 27 53 54 30 31 33 55 34 56 57 58 59 35 60 35 61 62 63 64 38 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 11.9326 0 0.366 1.366 12.9326 9.9326 2.5981 1.732 7.4028 8.6597 8.349 5.6708 8.349 7.9918 8.9326 8.3025 7.4028 9.9326 7.6347 6.5368 10.4326 10.4326 6.5368 7.9453 11.4326 11.9326 11.4326 5.6708 11.4326 10.4326 11.9326 13.4326 9.9326 11.4326 10.4326 10.4326 0.866 1.732 7.4449 7.6093 8.8494 8.6851 9.2664 7.0878 7.2521 6.5368 10.1226 10.1226 6.5368 8.5347 8.1379 7.356 11.7426 5.1338 10.1226 12.5526 13.9696 13.7426 12.8957 9.3126 11.7426 9.8957 10.7426 10.9696 3.135 4.8671 5.3497 6.7157 4.9836 6.5991 1.403 5.8497 7.3497 7.0991 8.3544 5.7944 6.0991 7.4038 9.0987 6.5991 10.0492 6.0991 6.5991 10.7935 7.5991 5.7331 7.4651 5.5991 11.744 5.7331 6.5991 7.4651 7.0991 4.001 4.001 3.135 7.4651 3.135 2.269 2.269 0.5369 5.8497 6.3497 9.3907 8.6108 9.7572 10.5371 8.4822 11.0855 10.3056 8.2191 5.1962 8.0021 4.9791 11.5514 12.3333 11.9366 8.0021 7.4091 4.538 3.135 7.1551 8.0021 7.7751 3.135 1.732 0.2269 0 0.8469 6.1597 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 11 11 12 12 13 17 18 18 20 21 22 25 26 29 29 30 31 33 34 13 17 20 15 17 23 28 15 23 21 22 28 25 27 26 27 30 31 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 617 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB9804000000000000000000000000001600000003C608000000000005801F400001F04100800000C0CC1DF163FBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B91B9430286CD013E8E82790D0830E20800080000020004100010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[4-methoxy-3-(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-butyl-2-[4-methoxy-3-[(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>-butyl-2-[4-methoxy-3-(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-butyl-2-[4-methoxy-3-(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-butyl-2-[4-methoxy-3-(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 butyl-[2-[4-methoxy-3-[(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/C24H26N4O2S.C2HF3O2/c1-4-5-12-26-24-23(27-22-16-25-13-14-28(22)24)17-6-11-20(30-3)21(15-17)31-19-9-7-18(29-2)8-10-19;3-2(4,5)1(6)7/h6-11,13-16,26H,4-5,12H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NBBRQZMRHIFFQD-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.17051102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27F3N4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C(N=C2N1C=CN=C2)C3=CC(=C(C=C3)OC)SC4=CC=C(C=C4)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)OC)SC4=CC=C(C=C4)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 2021.10.14 548.17051102 38 0 0 0 0 0 0 0 2 -1