56603525 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 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 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 15 15 15 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 23 23 23 24 24 25 26 26 27 27 28 29 29 29 30 31 32 32 32 33 34 34 34 35 18 24 35 35 35 28 34 36 69 36 14 22 27 14 17 49 16 22 31 33 13 15 37 38 18 39 40 16 21 41 42 20 19 43 44 47 48 23 45 46 25 26 29 50 51 31 32 52 53 25 28 54 30 55 33 56 30 57 58 59 60 61 62 63 64 65 66 67 68 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 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 66 67 68 69 11.9325 0 0.366 1.366 12.9325 2.5981 1.732 7.4027 8.6596 8.3489 5.6707 11.4325 11.9325 8.3489 11.9325 8.9326 7.9918 11.4325 8.3024 9.9326 11.4325 7.4027 7.6346 11.4325 10.4325 10.4325 6.5367 11.9325 11.9325 11.4325 6.5367 7.9452 5.6707 13.4325 0.866 1.732 10.9576 10.9576 12.4075 12.4075 12.4075 12.4075 7.4448 7.6092 8.8493 8.685 10.9576 10.9576 9.2663 10.9576 10.9576 7.0876 7.252 10.1225 10.1225 6.5367 11.3956 12.2425 12.4695 11.7425 6.5367 8.5346 8.1378 7.3559 5.1337 13.9695 13.7425 12.8956 3.135 5.7331 5.7827 7.1487 5.4167 7.4651 6.2827 7.7827 7.9651 9.2204 6.6604 6.9651 3.135 4.001 8.2699 2.269 7.4651 9.9647 4.8671 10.9152 7.4651 1.403 6.9651 11.6595 6.5991 6.5991 8.3312 8.4651 7.4651 0.5369 8.3312 6.4651 12.61 7.9651 8.3312 6.2827 6.7827 3.5335 2.7365 3.6025 4.3996 1.8705 2.6675 10.2567 9.4768 10.6232 11.4031 5.2656 4.4685 9.3482 1.8015 1.0044 11.9515 11.1716 6.0622 8.8681 9.0851 0.2269 0 0.8469 8.8681 5.8451 12.4174 13.1994 12.8026 8.2751 8.0212 8.8681 8.6412 6.5927 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 14 20 20 22 24 24 26 27 28 14 22 27 16 22 31 33 16 25 26 31 25 28 30 33 30 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB1804000000000000000000000000001600000003C400000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B91B9430286CD013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(3-hexylsulfanyl-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-(hexylthio)-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-hexylsulfanyl-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-hexylsulfanyl-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-hexylsulfanyl-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-(hexylthio)-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/C23H32N4OS.C2HF3O2/c1-4-6-8-9-15-29-20-16-18(10-11-19(20)28-3)22-23(25-12-7-5-2)27-14-13-24-17-21(27)26-22;3-2(4,5)1(6)7/h10-11,13-14,16-17,25H,4-9,12,15H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DRKDLFXVQLJSLX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.22254659 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H33F3N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCSC1=C(C=CC(=C1)C2=C(N3C=CN=CC3=N2)NCCCC)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCSC1=C(C=CC(=C1)C2=C(N3C=CN=CC3=N2)NCCCC)OC.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 2021.05.07 526.22254659 36 0 0 0 0 0 0 0 2 -1