69923632 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 9 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 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 24 24 25 26 26 27 27 27 28 28 28 29 29 30 31 32 32 32 22 25 32 8 14 45 13 15 46 14 19 18 27 28 9 10 13 33 11 12 34 11 35 36 12 37 38 39 40 41 42 43 44 16 17 47 48 18 49 21 22 20 20 23 24 25 50 26 29 51 30 52 31 31 53 54 55 56 57 58 59 30 60 61 62 63 64 65 1 1 1 1 1 1 1 1 1 2 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 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 13.3263 13.3263 6.3981 10.7282 4.666 4.666 8.9962 7.2641 8.9962 8.1301 8.1301 7.2641 9.8622 5.5321 11.5942 5.5321 12.4603 4.666 3.8 3.8 12.4603 13.3263 2.9061 2.9061 13.3263 14.1923 5.5321 3.8 2 2 14.1923 14.1923 9.5331 6.7272 9.2082 9.6067 8.5287 7.7316 7.7316 8.5287 7.0521 6.6535 10.2607 9.4637 6.3981 10.7282 11.9928 11.1957 6.069 11.9233 2.9132 2.9132 14.7292 5.8421 6.069 5.2221 4.11 3.2631 3.49 1.4643 1.4643 14.7292 13.8823 14.7292 14.5023 2 -2 -1 0.5 -1 2 0.5 -0.5 -0.5 1 -1 0.5 1 -0.5 1 0.5 0.5 1 -0.5 0.5 -0.5 1 -1.0347 1.0347 -1 0.5 2.5 2.5 -0.5208 0.5208 -0.5 -2.5 0.19 -0.19 -1.0826 -0.3923 1.475 1.475 -1.475 -1.475 1.0826 0.3923 1.475 1.475 -1.62 -0.12 1.475 1.475 0.81 -0.81 -1.6546 1.6546 0.81 1.9631 2.81 3.0369 3.0369 2.81 1.9631 -0.8329 0.8329 -0.81 -3.0369 -2.81 -1.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 14 16 17 17 18 19 19 20 21 22 23 24 25 26 29 14 19 16 18 21 22 20 20 23 24 25 26 29 30 31 31 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 556 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BA1000000000000000000000000000000000000003C60C1000000000000B1F400001F00100000000D2CC19E0E33F6F3C81400A003266264008288292122200998A03E6C988C26E2C4F9DB8434286CD013C8E827B0C0900E00000100000200001000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-[4-[[(2-fluoro-5-methoxy-phenyl)methylamino]methyl]cyclohexyl]-N4,N4-dimethyl-quinoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-N4,N4-dimethylquinoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-<I>N</I>-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-<I>N</I>,4-<I>N</I>-dimethylquinoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N2-[4-[[(2-fluoranyl-5-methoxy-phenyl)methylamino]methyl]cyclohexyl]-N4,N4-dimethyl-quinoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[[4-[[(2-fluoro-5-methoxy-benzyl)amino]methyl]cyclohexyl]amino]-4-quinolyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H33FN4O/c1-31(2)25-15-26(30-24-7-5-4-6-22(24)25)29-20-10-8-18(9-11-20)16-28-17-19-14-21(32-3)12-13-23(19)27/h4-7,12-15,18,20,28H,8-11,16-17H2,1-3H3,(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SIFXRLHMZVZFHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.26383985 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H33FN4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)CNCC4=C(C=CC(=C4)OC)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)CNCC4=C(C=CC(=C4)OC)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.26383985 32 0 0 0 0 0 0 0 1 -1