70304012 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 17 9 8 8 8 8 8 8 8 8 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 28 28 29 30 32 33 33 34 34 34 35 35 36 36 37 38 38 40 40 40 41 41 42 42 42 43 43 37 39 21 22 24 25 27 34 44 76 45 77 46 78 47 79 44 45 46 47 18 19 20 31 33 64 29 32 31 32 21 48 49 22 50 51 23 52 53 54 55 56 57 24 58 59 60 61 26 27 28 62 30 29 31 30 63 65 35 36 66 67 68 37 69 38 70 39 39 71 41 44 72 45 73 43 46 74 47 75 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 40 44 72 41 73 45 2 1 42 46 74 43 75 47 2 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 10.9844 12.7279 0.6106 5.8067 5.8067 4.1989 8.529 4.1989 8.529 5.0649 7.663 5.0649 7.663 2.3426 9.2872 9.2988 10.2048 2.3426 1.4766 3.2087 1.4766 0.6106 4.0747 4.9407 6.6728 7.5388 6.6728 8.4048 8.4048 7.5388 9.2988 10.2048 10.1474 5.8067 10.1358 11.0191 10.996 11.8793 11.8677 5.931 6.797 5.931 6.797 5.0649 7.663 5.0649 7.663 2.5547 2.9532 1.8751 1.0781 3.6072 2.8101 1.0781 1.8751 0.3985 0 3.6762 4.4732 5.3392 4.5422 7.5388 7.5388 8.7467 10.7406 6.4267 5.8067 5.1867 9.5953 11.0263 12.4198 5.931 6.797 5.931 6.797 3.662 9.066 3.662 9.066 0 0.9799 3.0544 4.0544 6.0544 11.1831 10.6831 15.6918 15.1918 9.6831 12.1831 14.1918 16.6918 4.0544 3.0198 6.0891 4.5336 3.0544 4.5544 4.5544 2.5544 4.0544 4.0544 4.5544 4.5544 4.0544 5.5544 4.5544 5.5544 6.0544 4.0198 5.5752 2.5098 7.0544 1.5099 2.9998 0.9999 2.4898 1.4899 11.1831 10.6831 15.6918 15.1918 10.6831 11.1831 15.1918 15.6918 2.4718 3.1621 5.0294 5.0294 5.0294 5.0294 2.0795 2.0795 4.637 3.9468 3.5795 3.5795 5.0294 5.0294 3.4344 6.6744 2.7161 5.8873 7.0544 7.6744 7.0544 1.2061 3.6198 2.7936 11.8031 10.0631 16.3118 14.5718 10.8731 10.9931 15.3818 15.5018 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 25 25 26 27 28 28 29 33 33 35 36 37 38 29 32 31 32 26 27 28 30 29 31 30 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBD000400000000000000000000000000000000003C7881000000000000B1F400001F02100800000C0EE19E2E37FEF7C81600A80326F36C008288293127A009D8203EEED88F2EE2C5FBDB873C2AEED01BDAF9A7B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenedioic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enedioic acid;<I>N</I>-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;N-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-chloro-4-fluoro-phenyl)-[7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-yl]amine;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24ClFN4O3.2C4H4O4/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;2*5-3(6)1-2-4(7)8/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YUYJJGBJTPXCEV-LVEZLNDCSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.1740137 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H32ClFN4O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 679.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=NC=NC2=C1)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 218 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.1740137 47 0 0 0 2 2 0 0 3 -1