46944074 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 8 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 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 22 23 24 24 25 25 27 27 28 29 29 30 30 31 31 32 33 34 35 35 35 36 36 36 2 3 31 35 34 10 11 14 12 13 15 22 23 24 23 28 26 34 55 12 37 38 13 39 40 41 42 43 44 16 17 45 46 47 20 48 21 49 19 20 21 22 25 50 51 52 26 27 28 26 53 29 30 54 32 56 33 57 32 33 58 59 36 60 61 62 63 64 65 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 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 11.9831 12.9336 11.0326 7.1962 4.5981 2.866 9.7942 10.7404 8.9282 4.5981 3.732 3.732 2.866 5.4641 2 5.4641 6.3301 7.1962 8.0622 6.3301 7.1962 8.9282 9.7942 10.7404 8.0622 8.9282 11.0511 11.3241 12.0296 10.3833 11.6724 12.3403 10.6939 8.0622 12.2938 8.0622 5.2087 4.8101 3.3335 4.1306 4.1306 3.3335 2.2554 2.654 2.31 1.4631 1.69 4.9272 6.3301 6.3301 7.7331 8.9282 7.5252 11.9441 9.4651 12.4437 9.7766 12.947 10.2799 12.8831 12.4864 11.7044 7.4422 8.0622 8.6822 3.5782 3.2675 3.8888 -3.0287 1.4713 2.4713 -0.5287 -1.8334 -3.0287 2.4713 0.9713 2.9713 1.4713 0.9713 2.9713 -0.0287 1.4713 -0.0287 -0.5287 -0.5287 0.9713 -0.0287 -1.5287 -0.2239 -1.5287 -2.0287 0.7266 -1.0287 0.9328 1.4709 2.6276 1.8833 2.4214 -3.5287 4.5287 -4.5287 2.3637 3.0539 0.4964 0.4964 3.4463 3.4463 1.579 0.8887 3.5083 3.2813 2.4344 -0.3387 2.0913 -1.1487 1.2813 0.5913 -1.8387 -1.0287 -3.3387 0.4713 1.343 2.0112 2.8829 4.3361 5.118 4.7213 -4.5287 -5.1487 -4.5287 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 14 14 16 17 18 18 19 19 23 24 25 27 27 29 30 31 31 22 23 24 23 28 16 17 20 21 20 21 22 25 26 28 26 29 30 32 33 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 855 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001600000003C788100000000005801F400001E04100000000C08C1DF04BFF19FCC180AA80337777470C2802D311AB009D8383874988868E2E09991942008689402C8C8271080C00E98000000000000003000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[4-(4-methyl-1-piperazinyl)phenyl]-3-(4-methylsulfonylphenyl)-8-imidazo[1,2-a]pyridinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(4-mesylphenyl)-6-[4-(4-methylpiperazino)phenyl]imidazo[1,2-a]pyridin-8-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29N5O3S/c1-19(33)29-25-16-22(20-4-8-23(9-5-20)31-14-12-30(2)13-15-31)18-32-26(17-28-27(25)32)21-6-10-24(11-7-21)36(3,34)35/h4-11,16-18H,12-15H2,1-3H3,(H,29,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FFYGFZTYBCQHEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 503.19911098 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H29N5O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 503.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC=C(C=C3)S(=O)(=O)C)C4=CC=C(C=C4)N5CCN(CC5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC=C(C=C3)S(=O)(=O)C)C4=CC=C(C=C4)N5CCN(CC5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 503.19911098 36 0 0 0 0 0 0 0 1 -1