46948375 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 8 8 7 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 23 24 25 26 26 27 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 36 36 37 12 27 32 8 9 12 10 11 13 17 21 23 21 22 24 25 10 38 39 11 40 41 42 43 44 45 14 46 47 48 15 18 16 49 17 19 22 20 50 20 51 52 25 53 24 54 26 55 27 28 29 30 56 31 57 31 58 59 33 34 35 60 36 61 37 62 37 63 64 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 7.3155 4.5981 8.6047 9.226 8.0622 9.0084 6.3301 9.5832 7.9368 9.8939 8.2475 8.294 9.5367 8.9619 8.6512 9.3191 9.0084 9.9404 10.2976 10.6082 8.0622 9.592 7.1962 6.3301 7.1962 5.4641 4.5981 5.4641 3.732 4.5981 3.732 3.732 2.866 3.732 2 2.866 2 9.6038 10.197 7.3899 7.5543 10.4408 10.2764 8.227 7.6337 10.126 9.7293 8.9474 8.0445 10.133 10.7116 11.2149 10.212 7.1962 7.1962 6.001 3.1951 4.5981 3.1951 2.866 4.269 1.4631 2.866 1.4631 1.2399 -3.2482 2.3967 4.2977 -2.2482 -3.553 -3.2482 2.6029 3.141 3.5534 4.0915 1.4462 5.2482 0.7018 -0.2487 -0.993 -1.9435 0.9081 -0.7868 0.1638 -3.2482 -2.7482 -1.7482 -2.2482 -3.7482 -1.7482 -2.2482 -0.7482 -1.7482 -0.2482 -0.7482 -3.7482 -3.2482 -4.7482 -3.7482 -5.2482 -4.7482 1.9832 2.5155 3.433 2.6531 3.2614 4.0413 4.7112 4.1788 5.0556 5.8376 5.4408 -0.3765 1.4974 -1.2482 0.2916 -2.7482 -1.1282 -4.3682 -0.4382 -2.0582 0.3718 -0.4382 -2.6282 -5.0582 -3.4382 -5.8682 -5.0582 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 8 8 8 5 5 5 6 6 7 7 14 14 15 16 17 18 19 21 23 26 26 27 28 29 30 32 32 33 34 35 36 17 21 23 21 22 24 25 15 18 16 19 22 20 20 25 24 27 28 29 30 31 31 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 2021.10.14 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C78C102000000005801F400001E00000000000C0CC19F043FB69F0C1C00A8033777740082882D3532A009D8213E7CD88C6EF2C4BD1B963928EEC613C8E9A7B8C9E09E00000200000800000000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methylpiperazin-1-yl)-[3-[6-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methyl-1-piperazinyl)-[3-[6-(2-phenoxyphenyl)-3-imidazo[1,2-a]pyrazinyl]phenyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methylpiperazin-1-yl)-[3-[6-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methylpiperazin-1-yl)-[3-[6-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methylpiperazin-1-yl)-[3-[6-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methylpiperazino)-[3-[6-(2-phenoxyphenyl)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H27N5O2/c1-33-14-16-34(17-15-33)30(36)23-9-7-8-22(18-23)27-19-32-29-20-31-26(21-35(27)29)25-12-5-6-13-28(25)37-24-10-3-2-4-11-24/h2-13,18-21H,14-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CBNJKNSIHIKOSE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.21647512 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H27N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=CN=C4N3C=C(N=C4)C5=CC=CC=C5OC6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C(=O)C2=CC=CC(=C2)C3=CN=C4N3C=C(N=C4)C5=CC=CC=C5OC6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.21647512 37 0 0 0 0 0 0 0 1 -1