24891772 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 16 9 9 9 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 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 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 24 24 25 26 26 26 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 33 34 35 12 18 35 35 35 20 32 36 67 36 23 27 30 23 26 51 22 27 31 34 13 14 37 15 38 39 16 40 41 17 42 43 17 44 45 46 47 19 20 21 48 24 22 25 23 25 49 50 28 52 53 31 29 54 55 33 56 57 34 58 59 63 64 65 60 61 62 66 36 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 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 66 67 11.9326 0 0.366 1.366 12.9326 2.5981 1.732 7.4028 8.6596 8.349 5.6707 11.4326 10.4326 11.9326 9.9326 11.4326 10.4326 11.4326 10.4326 11.9326 9.9326 8.9326 8.349 11.4326 10.4326 7.9918 7.4028 8.3024 7.6346 6.5367 6.5367 13.4326 7.9453 5.6707 0.866 1.732 11.1226 10.5402 9.85 12.4075 12.4075 9.4576 9.4576 11.3249 12.0152 9.85 10.5402 10.1226 11.7426 10.1226 9.2663 7.4449 7.6092 8.8494 8.685 7.0877 7.252 6.5367 6.5367 8.5346 8.1379 7.356 13.9695 13.7426 12.8956 5.1338 3.135 3.2087 4.5205 5.8865 4.1544 4.9407 5.0205 6.5205 5.4407 6.696 4.136 4.4407 2.3426 2.3426 1.4766 1.4766 0.6106 0.6106 4.0747 4.0747 4.9407 4.9407 4.9407 5.7454 5.8067 5.8067 7.4403 4.4407 8.3908 9.1351 5.9407 3.9407 5.8067 10.0856 5.4407 5.0205 5.5205 2.8796 2.9532 2.5547 1.0781 1.8751 1.8751 1.0781 0 0.3985 0.3985 0 3.5378 6.3437 6.3437 6.8238 7.7323 6.9524 8.0988 8.8787 9.4271 8.6472 6.5607 3.3207 9.893 10.6749 10.2782 5.4967 6.3437 6.1167 5.7507 5.3305 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 18 18 19 20 21 22 24 27 30 23 27 30 22 27 31 34 19 20 21 24 25 23 25 31 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07BB1804000000000000000000000000001600000003C608000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B91B9430286CD013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(3-cyclohexylsulfanyl-4-methoxy-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 2021.05.07 N-butyl-2-[3-(cyclohexylthio)-4-methoxyphenyl]-3-imidazo[1,2-a]pyrazinamine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)imidazo[1,2-a]pyrazin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)imidazo[1,2-a]pyrazin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(3-cyclohexylsulfanyl-4-methoxy-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 2021.05.07 butyl-[2-[3-(cyclohexylthio)-4-methoxy-phenyl]imidazo[1,2-a]pyrazin-3-yl]amine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H30N4OS.C2HF3O2/c1-3-4-12-25-23-22(26-21-16-24-13-14-27(21)23)17-10-11-19(28-2)20(15-17)29-18-8-6-5-7-9-18;3-2(4,5)1(6)7/h10-11,13-16,18,25H,3-9,12H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QVJNBYXPKUOSFP-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.20689652 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H31F3N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=CN=C2)C3=CC(=C(C=C3)OC)SC4CCCCC4.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=CN=C2)C3=CC(=C(C=C3)OC)SC4CCCCC4.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.20689652 36 0 0 0 0 0 0 0 2 -1