59374108 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 8 8 8 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 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 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 29 30 8 9 14 16 20 10 11 14 16 19 23 26 50 26 29 10 12 31 11 13 32 33 34 35 36 37 38 39 40 41 42 15 16 17 18 43 19 44 45 21 22 24 46 25 47 24 25 48 49 27 28 51 30 52 30 53 54 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 8 1 12 10 31 2 1 9 1 11 13 32 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 9.7942 10.6603 8.0622 9.7942 7.1962 4.5981 3.732 10.6603 8.9282 10.6603 8.9282 11.5263 8.0622 9.7942 8.9282 8.0622 8.9282 8.0622 7.1962 7.1962 6.3301 7.1962 5.4641 5.4641 6.3301 3.732 2.866 2 2.866 2 10.6603 8.9282 10.8723 11.2708 8.3176 8.7162 11.8363 12.0632 11.2163 8.3722 7.5252 7.7522 9.4651 8.0622 6.6592 6.3301 7.7331 4.9272 6.3301 4.5981 2.866 1.4631 2.866 1.4631 2.19 -1.31 0.19 0.19 -1.31 2.19 0.69 1.69 1.69 0.69 0.69 2.19 2.19 -0.81 -1.31 -0.81 -2.31 -2.81 -2.31 0.69 0.19 1.69 1.69 0.69 2.19 1.69 2.19 1.69 0.19 0.69 2.31 2.31 0.1074 0.7977 0.7977 0.1074 1.6531 2.5 2.7269 2.7269 2.5 1.6531 -2.62 -3.43 -2.62 -0.43 2 0.38 2.81 2.81 2.81 2 -0.43 0.38 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 15 15 17 18 20 20 21 22 23 23 26 27 28 29 16 19 26 29 12 13 16 17 18 19 21 22 24 25 24 25 27 28 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 545 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 1 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 00000371E07BB0000000000000000000000000000000000000003C58B100000000000001F000001E00100000000C1CE19A063FF693C81400A8023777740082882935222009D8213E6CD88E26FEC4FD9B8F39E8EEF613D8E9E7B851000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(2-pyridylamino)phenoxy]-3-pyridyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,6S)-2,6-dimethyl-4-morpholinyl]-[2-[4-(2-pyridinylamino)phenoxy]-3-pyridinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,6<I>S</I>)-2,6-dimethylmorpholin-4-yl]-[2-[4-(pyridin-2-ylamino)phenoxy]pyridin-3-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(pyridin-2-ylamino)phenoxy]pyridin-3-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[4-(pyridin-2-ylamino)phenoxy]pyridin-3-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,6S)-2,6-dimethylmorpholino]-[2-[4-(2-pyridylamino)phenoxy]-3-pyridyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24N4O3/c1-16-14-27(15-17(2)29-16)23(28)20-6-5-13-25-22(20)30-19-10-8-18(9-11-19)26-21-7-3-4-12-24-21/h3-13,16-17H,14-15H2,1-2H3,(H,24,26)/t16-,17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LVMUUQGRXKEDKX-CALCHBBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.18484064 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CN(CC(O1)C)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CN(C[C@@H](O1)C)C(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)NC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.18484064 30 2 2 0 0 0 0 0 1 -1