69797426 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 17 9 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 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 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 24 27 27 28 29 29 30 30 31 31 33 33 33 32 28 12 13 18 19 26 33 10 11 14 23 26 25 27 55 25 26 12 34 35 13 36 37 16 38 17 39 15 40 41 18 42 43 44 45 46 47 48 49 50 51 20 21 23 52 24 53 23 24 25 54 28 29 30 31 56 32 57 32 58 59 60 61 1 1 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 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 12 3 10 16 38 3 1 13 3 11 17 39 3 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 15.0583 11.5942 2.8718 8.0641 13.3262 4.6 11.5942 11.5942 12.4602 4.6038 3.732 3.7398 2.868 5.4641 6.332 3.7436 2 7.1961 8.9282 9.8342 8.9282 10.7282 10.7282 9.8342 11.5942 12.4602 12.4602 12.4602 13.3262 13.3262 14.1923 14.1923 13.3262 5.214 4.8181 3.3317 4.1287 3.204 2.3322 5.0637 5.8608 6.7324 5.9353 4.3636 3.746 3.1236 1.6921 1.4619 2.3079 6.7958 7.5928 9.8414 8.3924 9.8414 11.0573 13.3262 13.3262 14.7292 13.9462 13.3262 12.7062 -3.7704 -3.7704 2.2738 1.2537 1.2296 1.2671 1.2296 -1.7704 -0.2704 2.2671 0.7704 2.7704 1.2738 0.7638 1.2604 3.7704 0.7771 0.7571 0.7504 1.2643 -0.2912 -0.2704 0.7296 -0.8051 -0.7704 0.7296 -2.2704 -3.2704 -1.7704 -3.7704 -2.2704 -3.2704 2.2296 2.1571 2.8489 0.297 0.294 3.0825 1.5858 0.2903 0.2873 1.7338 1.7369 3.768 4.3904 3.7728 1.3152 0.4692 0.239 0.2837 0.2806 1.8842 -0.6033 -1.425 -2.0804 -1.1504 -4.3904 -1.9604 2.2296 2.8496 2.2296 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 12 13 19 19 20 21 22 22 22 27 27 28 29 30 31 23 26 25 26 16 17 20 21 23 24 23 24 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000C1EE19E2E33F6F7C81400A003266264008288292127A00998203E6E988E2EE2C5FBDB873C28EED01BD8E82790D0030E20004002000200004000800400040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloro-2-fluoro-phenyl)-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-2-methoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethyl-4-morpholinyl)propoxy]-2-methoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-2-methoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloro-2-fluorophenyl)-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-2-methoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloranyl-2-fluoranyl-phenyl)-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-2-methoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-chloro-2-fluoro-phenyl)-[7-[3-(2,6-dimethylmorpholino)propoxy]-2-methoxy-quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H28ClFN4O3/c1-15-13-30(14-16(2)33-15)9-4-10-32-18-6-7-19-22(12-18)28-24(31-3)29-23(19)27-21-8-5-17(25)11-20(21)26/h5-8,11-12,15-16H,4,9-10,13-14H2,1-3H3,(H,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZJPWAUVJSNZFOB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.1833966 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H28ClFN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CC(O1)C)CCCOC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C4)Cl)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(CC(O1)C)CCCOC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C4)Cl)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.1833966 33 2 0 2 0 0 0 0 1 -1