70168480 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 71 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 16 17 17 18 18 18 18 19 20 20 21 21 21 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 31 31 32 32 33 33 34 34 35 37 37 37 22 36 9 12 13 10 16 41 11 12 20 22 51 30 36 64 36 37 68 10 11 38 39 15 17 14 40 19 22 23 24 21 42 43 19 44 20 26 27 45 46 47 48 25 49 50 28 52 29 53 31 32 54 55 56 57 58 59 30 60 30 61 33 62 34 63 35 65 35 66 67 69 70 71 2 2 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 71 5.4641 13.592 8.0622 8.6512 9.0084 4.5981 13.592 15.092 9.0084 9.3191 9.592 8.0622 7.1962 6.3301 10.592 8.9619 7.1962 2.866 6.3301 3.732 8.294 5.4641 11.092 11.092 8.6047 2 2.866 12.092 12.092 12.592 9.5832 7.9368 9.8939 8.2475 9.226 14.092 15.592 9.866 9.7016 7.1962 8.0445 9.5088 9.3444 7.1962 2.3291 5.7932 4.1306 3.3335 7.7471 7.9115 4.5981 10.782 10.782 2.31 1.4631 1.69 2.246 2.866 3.486 12.402 12.402 9.9973 7.3302 13.902 10.5005 7.8334 9.4186 15.402 15.0551 15.902 16.1289 -0.6569 -4.389 -2.1569 -0.1574 -3.4617 -2.1569 -2.6569 -3.523 -1.8522 -0.9017 -2.6569 -3.1569 -1.6569 -2.1569 -2.6569 0.7931 -3.6569 -2.1569 -3.1569 -1.6569 1.5374 -1.6569 -1.7909 -3.523 2.488 -1.6569 -3.1569 -1.7909 -3.523 -2.6569 2.6942 3.2322 3.6447 4.1828 4.389 -3.523 -4.389 -1.1937 -0.4138 -1.0369 -0.2852 0.5011 1.281 -4.2769 -2.4669 -3.4669 -1.182 -1.182 1.8294 1.0495 -2.7769 -1.254 -4.0599 -1.12 -1.3469 -2.1939 -3.1569 -3.7769 -3.1569 -1.254 -4.0599 2.2327 3.1044 -2.12 3.7726 4.6442 4.9783 -2.986 -4.699 -4.9259 -4.079 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 5 5 9 12 13 14 15 15 17 23 24 25 25 28 29 31 32 33 34 9 12 13 11 12 11 17 14 19 23 24 19 28 29 31 32 30 30 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 719 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C608000000000005801F400001E00100000000D08C19F043FF09FCC1800A8033777740082802D3512A009D8A13874D88868FAC0DD91942188689602C8C9E71881800E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-isobutyl-2-[4-(methylcarbamoylamino)phenyl]-3-[(2-phenylethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methylcarbamoylamino)phenyl]-N-(2-methylpropyl)-3-[(2-phenylethylamino)methyl]-6-imidazo[1,2-a]pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methylcarbamoylamino)phenyl]-<I>N</I>-(2-methylpropyl)-3-[(2-phenylethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methylcarbamoylamino)phenyl]-N-(2-methylpropyl)-3-[(2-phenylethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(methylcarbamoylamino)phenyl]-N-(2-methylpropyl)-3-[(2-phenylethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-isobutyl-2-[4-(methylcarbamoylamino)phenyl]-3-[(phenethylamino)methyl]imidazo[1,2-a]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H34N6O2/c1-20(2)17-32-28(36)23-11-14-26-34-27(22-9-12-24(13-10-22)33-29(37)30-3)25(35(26)19-23)18-31-16-15-21-7-5-4-6-8-21/h4-14,19-20,31H,15-18H2,1-3H3,(H,32,36)(H2,30,33,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GXECNFCSMBDFSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.27432435 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CNC(=O)C1=CN2C(=NC(=C2CNCCC3=CC=CC=C3)C4=CC=C(C=C4)NC(=O)NC)C=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CNC(=O)C1=CN2C(=NC(=C2CNCCC3=CC=CC=C3)C4=CC=C(C=C4)NC(=O)NC)C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.27432435 37 0 0 0 0 0 0 0 1 -1