70140509 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 17 9 8 8 8 8 7 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 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 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 26 27 27 28 29 31 32 32 33 33 33 34 34 35 35 36 37 37 36 38 18 20 19 22 18 26 33 12 14 16 13 15 48 28 31 30 32 64 30 31 13 39 40 18 41 15 42 43 44 45 17 46 47 19 49 50 51 52 21 53 54 23 24 55 25 26 56 57 58 59 60 61 27 62 29 28 30 29 63 65 34 35 66 67 68 36 69 37 70 38 38 71 1 1 1 1 1 1 2 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 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 13 8 12 18 41 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 62 63 64 65 66 67 68 69 70 71 14.1059 15.8494 3.732 8.9282 5.4641 8.9282 5.4641 3.732 12.4202 12.4087 13.3263 5.4641 4.5981 4.5981 3.732 6.3301 7.1962 4.5981 8.0622 3.732 2.866 9.7942 2.866 2 10.6603 9.7942 11.5263 11.5263 10.6603 12.4202 13.3263 13.2688 8.9282 13.2573 14.1406 14.1175 15.0008 14.9892 5.6762 6.0747 4.0611 4.9966 4.1996 3.52 3.1215 6.7287 5.9316 3.1951 6.7976 7.5947 8.4607 7.6636 3.9441 4.3426 2.866 2.246 2.866 3.486 2.31 1.4631 1.69 10.6603 10.6603 11.8682 13.862 9.5482 8.9282 8.3082 12.7168 14.1478 15.5413 -2.8044 -1.8245 -1.75 1.25 -1.75 3.25 1.25 0.25 3.2847 0.2154 1.7292 0.25 -0.25 1.75 1.25 1.75 1.25 -1.25 1.75 -2.75 -3.25 1.75 -4.25 -2.75 1.25 2.75 1.75 2.75 3.25 1.2153 2.7708 -0.2946 4.25 -1.2945 0.1954 -1.8045 -0.3146 -1.3145 -0.3326 0.3577 -0.56 2.225 2.225 1.8326 1.1423 2.225 2.225 -0.06 0.7751 0.7751 2.225 2.225 -3.3326 -2.6423 -2.63 -4.25 -4.87 -4.25 -2.2131 -2.44 -3.2869 0.63 3.87 -0.0884 3.0829 4.25 4.87 4.25 -1.5983 0.8153 -0.0108 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 13 22 22 25 26 27 27 28 32 32 34 35 36 37 28 31 30 31 18 25 26 27 29 28 30 29 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB9000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000D2EE19E2E37FEF7C81400A80326F36C008288293127A009D8A1BEEE988F6EEAC5FBFB973C2AEED01BDAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 isobutyl 4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazine-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazolinyl]oxy]propyl]-2-piperazinecarboxylic acid 2-methylpropyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropyl 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropyl 4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazine-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropyl 4-[3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypropyl]piperazine-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]piperazine-2-carboxylic acid isobutyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H33ClFN5O4/c1-17(2)15-38-27(35)23-14-34(9-7-30-23)8-4-10-37-25-12-19-22(13-24(25)36-3)31-16-32-26(19)33-18-5-6-21(29)20(28)11-18/h5-6,11-13,16-17,23,30H,4,7-10,14-15H2,1-3H3,(H,31,32,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TVSZSRHBJNJIFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.2205104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H33ClFN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC(=O)C1CN(CCN1)CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC(=O)C1CN(CCN1)CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 97.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.2205104 38 1 0 1 0 0 0 0 1 -1