69555624 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 17 9 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 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 22 22 23 25 25 25 26 27 27 28 29 29 30 30 31 31 32 28 12 18 19 25 9 10 11 21 26 24 27 53 24 26 15 16 17 13 33 34 14 35 36 13 14 37 38 39 40 41 42 43 44 45 46 47 48 49 50 19 20 22 21 51 23 23 52 24 54 55 56 57 28 29 30 31 58 32 59 32 60 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 2 1 1 2 1 1 1 1 1 1 2 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 53 54 55 56 57 58 59 60 9.9212 6.4573 3 3 3 6.492 6.4804 7.3981 3 2.134 3.866 3 2.134 3.866 3 2 4 3.866 3.866 4.732 5.5981 4.732 5.5981 6.492 3 7.3981 7.3406 7.3291 8.2124 8.1893 9.0726 9.061 1.9219 1.5234 4.4766 4.0781 3.5369 1.5234 1.9219 4.0781 4.4766 3.62 3 2.38 2 1.38 2 4 4.62 4 4.732 4.732 5.94 2.38 3 3.62 7.9338 8.2196 8.1821 9.6131 -5.0373 -4.9972 0.0373 -1.9627 3.0373 0.0719 -2.9973 -1.4836 4.0373 2.5373 2.5373 1.0373 1.5373 1.5373 5.0373 4.0373 4.0373 -0.4627 -1.4627 0.0373 -0.4627 -1.9627 -1.4627 -1.9974 -2.9627 -0.4419 -3.5073 -4.5072 -3.0174 -5.0172 -3.5273 -4.5273 3.1199 2.4296 2.4296 3.1199 0.7273 1.6449 0.9546 0.9546 1.6449 5.0373 5.6573 5.0373 4.6573 4.0373 3.4173 3.4173 4.0373 4.6573 0.6573 -2.5827 -3.3011 -2.9627 -3.5827 -2.9627 -0.1299 -2.3974 -5.6372 -3.2236 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 18 18 19 20 21 22 23 27 27 28 29 30 31 21 26 24 26 19 20 22 21 23 23 24 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000C9EE19E2E37F6F7C81400A003266364008288293127A009D8203EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(1-tert-butyl-4-piperidyl)oxy]-N-(4-chloro-2-fluoro-phenyl)-6-methoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(1-tert-butyl-4-piperidinyl)oxy]-N-(4-chloro-2-fluorophenyl)-6-methoxy-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(1-<I>tert</I>-butylpiperidin-4-yl)oxy-<I>N</I>-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(1-tert-butylpiperidin-4-yl)oxy-N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(1-tert-butylpiperidin-4-yl)oxy-N-(4-chloranyl-2-fluoranyl-phenyl)-6-methoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-[(1-tert-butyl-4-piperidyl)oxy]-6-methoxy-quinazolin-4-yl]-(4-chloro-2-fluoro-phenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28ClFN4O2/c1-24(2,3)30-9-7-16(8-10-30)32-22-13-20-17(12-21(22)31-4)23(28-14-27-20)29-19-6-5-15(25)11-18(19)26/h5-6,11-14,16H,7-10H2,1-4H3,(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YJIPUSWTBWGZNJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.1884820 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28ClFN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1CCC(CC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1CCC(CC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.1884820 32 0 0 0 0 0 0 0 1 -1