16099859 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 8 8 8 7 7 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 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 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 17 18 18 18 19 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 30 31 33 33 34 35 35 35 36 36 36 20 22 7 10 32 12 13 14 14 15 19 20 17 24 35 36 23 32 48 21 21 53 54 15 16 18 37 38 17 19 20 39 21 40 41 42 43 25 27 25 33 28 29 44 30 31 32 34 45 30 46 31 47 49 50 34 51 52 55 56 57 58 59 60 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 5.4641 12.1308 2 9.0084 9.0084 6.3301 11.1798 2.866 3.732 12.1308 10.8708 8.0622 9.3191 9.592 8.0622 7.1962 10.592 8.6512 7.1962 6.3301 11.1798 4.5981 3.732 2.866 4.5981 2.866 3.732 3.732 2 3.732 2 2.866 2.866 2.866 2 3.732 9.866 9.7016 7.1962 9.1127 8.2372 8.1898 7.1962 5.135 3.732 4.269 1.4631 4.269 4.269 1.4631 2.3291 2.3291 11.2856 10.2643 1.69 1.4631 2.31 3.422 4.269 4.042 3.2502 2.7502 0.2502 3.055 1.4455 1.7502 3.0592 -4.2498 0.2502 1.7502 0.4901 2.7502 4.0055 2.2502 1.7502 3.2502 2.2502 4.7498 1.2502 2.7502 1.4412 2.7502 1.2502 -3.2498 1.7502 -1.2498 3.2502 -2.7498 -2.7498 -1.7498 -1.7498 -0.2498 1.7502 2.7502 -4.7498 -4.7498 3.7135 4.4934 3.8702 5.1638 5.2112 4.3357 0.6302 1.4402 3.8702 -3.0598 -3.0598 -0.0598 -1.4398 -1.4398 1.4402 3.0602 0.0294 0.3612 -4.2128 -5.0598 -5.2867 -5.2867 -5.0598 -4.2128 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 2 2 4 4 5 5 6 6 7 10 12 12 15 16 17 22 22 23 23 24 24 26 26 27 28 29 33 7 10 12 14 14 15 19 20 17 21 15 16 19 20 21 25 27 25 33 28 29 30 31 34 30 31 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 736 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BF000000000000000000000000000000162C000003C608000000000005801FE00001E00140000000C0CC19F043FF6B7DC1400A9033777760082882D3532A029D8213E7CDA8C6EF2C4FDDB9E3D28EED49BC8E9A7B8D9039E08000002000000001000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-imidazo[4,5-c]pyridinyl]oxy]phenyl]-4-(dimethylamino)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(4-azanyl-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[2-(4-aminofurazan-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(dimethylamino)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H24N8O3/c1-4-33-20-13-21(27-14-19(20)29-24(33)22-23(26)31-36-30-22)35-18-7-5-6-16(12-18)28-25(34)15-8-10-17(11-9-15)32(2)3/h5-14H,4H2,1-3H3,(H2,26,31)(H,28,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KODFUVBIVXFWPF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 484.19713666 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H24N8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 484.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 484.19713666 36 0 0 0 0 0 0 0 1 -1