70167614 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 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 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 15 16 16 17 17 18 18 18 19 21 21 22 22 23 23 24 24 24 25 25 26 26 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 36 36 36 20 35 9 12 13 10 15 40 11 12 20 24 50 27 35 61 35 36 65 10 11 37 38 14 17 16 39 21 22 18 41 42 19 20 19 43 23 44 45 46 25 47 26 48 28 29 30 31 49 27 51 27 52 32 53 33 54 55 56 57 58 59 60 34 62 34 63 64 66 67 68 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 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 4.5981 12.726 7.1962 7.7852 8.1424 3.732 12.726 14.226 8.1424 8.453 8.726 7.1962 6.3301 9.726 8.0958 5.4641 6.3301 7.428 5.4641 4.5981 10.226 10.226 7.7387 2.866 11.226 11.226 11.726 8.7172 7.0708 2 2.866 9.0278 7.3815 8.36 13.226 14.726 9 8.8356 6.3301 7.1785 8.6428 8.4784 6.3301 6.8811 7.0454 4.9272 9.916 9.916 3.403 3.732 11.536 11.536 9.1312 6.4642 1.69 1.4631 2.31 3.486 2.866 2.246 13.036 9.6345 6.9674 8.5526 14.536 14.189 15.036 15.2629 -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 -2.6569 0.7931 -2.1569 -3.6569 1.5374 -3.1569 -1.6569 -1.7909 -3.523 2.488 -1.6569 -1.7909 -3.523 -2.6569 2.6942 3.2322 -2.1569 -0.6569 3.6447 4.1828 4.389 -3.523 -4.389 -1.1937 -0.4138 -1.0369 -0.2852 0.5011 1.281 -4.2769 1.8294 1.0495 -3.4669 -1.254 -4.0599 -1.3469 -2.7769 -1.254 -4.0599 2.2327 3.1044 -1.62 -2.4669 -2.6939 -0.6569 -0.0369 -0.6569 -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 14 16 17 21 22 23 23 25 26 28 29 32 33 9 12 13 11 12 11 17 16 21 22 19 19 25 26 28 29 27 27 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 704 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C608000000000005801F400001E00100000000C28C19F043FF09FCC1800A8033777740082802D3512A009D8A13874D88868FAC0DD91942188689602C8C9E71881800E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-isopropyl-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]-3-[(2-phenylethylamino)methyl]-N-propan-2-yl-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]-3-[(2-phenylethylamino)methyl]-<I>N</I>-propan-2-ylimidazo[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]-3-[(2-phenylethylamino)methyl]-N-propan-2-ylimidazo[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]-3-[(2-phenylethylamino)methyl]-N-propan-2-yl-imidazo[1,2-a]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-isopropyl-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/C28H32N6O2/c1-19(2)31-27(35)22-11-14-25-33-26(21-9-12-23(13-10-21)32-28(36)29-3)24(34(25)18-22)17-30-16-15-20-7-5-4-6-8-20/h4-14,18-19,30H,15-17H2,1-3H3,(H,31,35)(H2,29,32,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VAOHVGJSCOMHQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.25867428 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H32N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)NC(=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)NC(=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 2021.05.07 484.25867428 36 0 0 0 0 0 0 0 1 -1