67945278 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 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 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 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 16 16 19 19 20 20 21 22 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 17 18 15 17 35 16 18 36 9 23 10 24 21 49 50 22 51 52 10 13 14 13 17 19 14 18 20 33 34 21 25 22 26 23 37 24 38 27 28 39 40 29 41 30 42 31 43 32 44 31 45 32 46 47 48 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 3.732 3.732 4.5981 4.5981 7.1962 7.1962 4.5981 4.5981 6.3301 6.3301 5.4641 5.4641 5.4641 5.4641 3.732 3.732 4.5981 4.5981 6.3301 6.3301 3.732 3.732 7.1962 7.1962 2.866 2.866 2.866 2.866 2 2 2 2 4.9272 4.9272 5.135 5.135 6.3301 6.3301 7.7331 7.7331 2.866 2.866 2.866 2.866 1.4631 1.4631 1.4631 1.4631 4.5981 5.135 4.5981 5.135 -2 2 -3.5 3.5 -1 1 -5.5 5.5 -0.5 0.5 -2 2 -1 1 -4 4 -2.5 2.5 -2.5 2.5 -5 5 -2 2 -3.5 3.5 -5.5 5.5 -4 4 -5 5 -0.69 0.69 -3.81 3.81 -3.12 3.12 -2.31 2.31 -2.88 2.88 -6.12 6.12 -3.69 3.69 -5.31 5.31 -6.12 -5.19 6.12 5.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 10 11 11 12 12 15 15 16 16 19 20 21 22 25 26 27 28 29 30 9 23 10 24 13 14 13 19 14 20 21 25 22 26 23 24 27 28 29 30 31 32 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C788100000000000001F400001E00100000000C08C19E043CC092C81000A8033577540082802035022008D8213874D80860F2C09591942108609400C8C9871C89C09E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-2-[4-[(2-aminophenyl)carbamoyl]-2-pyridyl]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(2-aminoanilino)-oxomethyl]-2-pyridinyl]-N-(2-aminophenyl)-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-aminophenyl)-2-[4-[(2-aminophenyl)carbamoyl]pyridin-2-yl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-2-[4-[(2-aminophenyl)carbamoyl]pyridin-2-yl]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-2-[4-[(2-aminophenyl)carbamoyl]pyridin-2-yl]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-aminophenyl)-2-[4-[(2-aminophenyl)carbamoyl]-2-pyridyl]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H20N6O2/c25-17-5-1-3-7-19(17)29-23(31)15-9-11-27-21(13-15)22-14-16(10-12-28-22)24(32)30-20-8-4-2-6-18(20)26/h1-14H,25-26H2,(H,29,31)(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OCRVWMCBNTYAIG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.16477390 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H20N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)N)NC(=O)C2=CC(=NC=C2)C3=NC=CC(=C3)C(=O)NC4=CC=CC=C4N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)N)NC(=O)C2=CC(=NC=C2)C3=NC=CC(=C3)C(=O)NC4=CC=CC=C4N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.16477390 32 0 0 0 0 0 0 0 1 -1