46944006 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 8 8 7 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 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 21 22 23 23 24 24 26 26 27 28 28 29 29 30 30 31 31 32 33 35 35 35 36 36 36 37 37 37 33 34 9 10 13 11 12 14 21 22 23 22 27 25 33 56 34 36 37 11 38 39 12 40 41 42 43 44 45 15 16 46 47 48 19 49 20 50 18 19 20 21 24 51 52 53 25 26 27 25 54 28 29 55 30 57 31 58 32 34 32 59 60 35 61 62 63 64 65 66 67 68 69 2 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 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 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 7.1962 13.9866 4.5981 2.866 9.7942 10.7404 8.9282 13.6294 3.732 4.5981 2.866 3.732 5.4641 2 6.3301 5.4641 7.1962 8.0622 7.1962 6.3301 8.9282 9.7942 10.7404 8.0622 8.9282 11.0511 11.3241 12.0296 10.3833 12.3403 10.6939 11.6724 8.0622 13.3188 8.0622 14.608 12.9616 3.3335 4.1306 5.2087 4.8101 2.2554 2.654 4.1306 3.3335 2.31 1.4631 1.69 6.3301 4.9272 7.7331 6.3301 8.9282 7.5252 11.9441 9.4651 12.4437 9.7766 10.2799 11.865 7.4422 8.0622 8.6822 14.7358 15.2146 14.4801 13.4231 12.5475 12.5001 -2.6565 1.7174 1.8435 2.8435 -0.1565 -1.4612 -2.6565 3.4122 1.3435 2.8435 1.8435 3.3435 1.3435 3.3435 1.8435 0.3435 0.3435 -0.1565 1.3435 -0.1565 0.3435 -1.1565 0.1482 -1.1565 -1.6565 1.0987 -0.6565 1.305 1.843 2.2555 2.7936 2.9998 -3.1565 2.4617 -4.1565 3.6184 4.1565 0.8685 0.8685 2.7358 3.4261 1.9512 1.2609 3.8184 3.8184 3.8804 3.6535 2.8066 2.4635 0.0335 1.6535 -0.7765 0.9635 -1.4665 -0.6565 -2.9665 0.8435 1.7152 3.255 3.5891 -4.1565 -4.7765 -4.1565 3.0118 3.7463 4.2251 4.5706 4.618 3.7424 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 13 13 15 16 17 17 18 18 22 23 24 26 26 28 29 30 31 21 22 23 22 27 15 16 19 20 19 20 21 24 25 27 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 791 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371F07BB0000000000000000000000000000001600000003C788100000000005801F400001E00100000000C08C19F043FF09FCC1800A8033777740082802D3512A009D8213874D88868F2C09D91942108689602C8C9A71889C09E88000200000000001000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[8-acetamido-6-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N,N-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[8-acetamido-6-[4-(4-methyl-1-piperazinyl)phenyl]-3-imidazo[1,2-a]pyridinyl]-N,N-dimethylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[8-acetamido-6-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-<I>N</I>,<I>N</I>-dimethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[8-acetamido-6-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N,N-dimethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[8-acetamido-6-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-N,N-dimethyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[8-acetamido-6-[4-(4-methylpiperazino)phenyl]imidazo[1,2-a]pyridin-3-yl]-N,N-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H32N6O2/c1-20(36)31-26-17-24(21-8-10-25(11-9-21)34-14-12-33(4)13-15-34)19-35-27(18-30-28(26)35)22-6-5-7-23(16-22)29(37)32(2)3/h5-11,16-19H,12-15H2,1-4H3,(H,31,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBNMIMQFGFOWEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.25867428 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H32N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC(=CC=C3)C(=O)N(C)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(=CC=C3)C(=O)N(C)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 73.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.25867428 37 0 0 0 0 0 0 0 1 -1