24892464 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 70 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 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 12 13 13 13 14 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 23 23 23 24 24 25 25 25 26 27 27 28 29 29 30 31 32 32 33 33 34 34 35 35 36 37 37 37 38 15 21 38 38 38 26 37 39 70 39 16 20 27 16 23 51 18 20 30 31 13 14 40 41 15 42 43 17 44 45 46 47 18 25 48 49 19 22 24 30 22 26 50 29 52 53 28 54 55 56 57 28 31 58 59 32 33 60 61 34 62 35 63 36 64 36 65 66 67 68 69 39 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 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 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 70 11.9327 0 0.366 1.366 12.9327 2.5981 1.732 7.4028 8.6597 8.3491 5.6708 11.4327 11.9327 11.9327 11.4327 8.3491 11.4327 8.9327 9.9327 7.4028 11.4327 10.4327 7.9919 10.4327 11.9327 11.9327 6.5368 11.4327 8.3025 6.5368 5.6708 7.6347 9.281 7.9454 9.5917 8.9239 13.4327 0.866 1.732 10.9577 10.9577 12.4076 12.4076 12.4076 12.4076 10.9577 10.9577 10.9577 10.9577 10.1227 9.2664 7.445 7.6093 10.1227 11.3957 12.2427 12.4696 6.5368 11.7427 6.5368 5.1339 7.028 9.6951 7.5313 10.1984 9.1165 13.9696 13.7427 12.8957 3.135 5.7331 5.8858 7.2518 5.5198 7.4651 6.3858 7.8858 7.9651 9.2204 6.6604 6.9651 3.135 4.001 2.269 4.8671 8.2699 1.403 7.4651 7.4651 6.9651 6.5991 6.5991 9.9647 8.3312 0.5369 7.4651 8.4651 8.3312 10.9152 6.4651 7.9651 11.6595 11.1214 12.61 12.072 12.8163 8.3312 6.3858 6.8858 3.5335 2.7365 3.6025 4.3996 1.8705 2.6675 5.2656 4.4685 1.8015 1.0044 6.0622 9.3482 10.2567 9.4768 8.8681 0.2269 0 0.8469 9.0851 8.8681 5.8451 8.2751 11.5317 10.66 13.0715 12.1998 13.4056 8.0212 8.8681 8.6412 6.6958 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 16 19 19 20 21 21 24 26 27 29 29 32 33 34 35 16 20 27 18 20 30 31 18 22 24 30 22 26 28 28 31 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1804000000000000000000000000001600000003C608000000000005801F400001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B91B9430286CC013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-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 2-[3-(hexylthio)-4-methoxyphenyl]-N-(phenylmethyl)-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>-benzyl-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-benzyl-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 2-(3-hexylsulfanyl-4-methoxy-phenyl)-N-(phenylmethyl)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 benzyl-[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/C26H30N4OS.C2HF3O2/c1-3-4-5-9-16-32-23-17-21(12-13-22(23)31-2)25-26(28-18-20-10-7-6-8-11-20)30-15-14-27-19-24(30)29-25;3-2(4,5)1(6)7/h6-8,10-15,17,19,28H,3-5,9,16,18H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QAYRWDHZKXRQFA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.20689652 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31F3N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCSC1=C(C=CC(=C1)C2=C(N3C=CN=CC3=N2)NCC4=CC=CC=C4)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)NCC4=CC=CC=C4)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 2021.05.07 560.20689652 39 0 0 0 0 0 0 0 2 -1