70138041 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 17 17 17 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 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 1 1 2 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 23 23 23 24 24 24 25 26 26 27 28 28 29 31 32 32 32 33 33 34 34 35 36 37 37 38 39 39 39 35 73 74 18 20 19 22 20 25 32 36 39 13 14 17 27 31 30 33 62 30 31 15 40 41 16 42 43 16 44 45 46 47 18 48 49 19 50 51 52 21 23 24 53 25 26 54 55 56 57 58 59 29 27 60 28 29 30 61 63 64 65 66 34 35 36 67 37 38 38 68 69 70 71 72 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 18 4 17 19 50 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 72 73 74 10.4688 0 8.6798 5.2794 7.0114 6.1454 7.0114 13.9558 5.2794 10.5035 10.4919 11.4095 5.1749 4.3658 4.1967 3.6967 6.1454 6.1454 7.0114 5.2794 4.4134 7.8775 3.5473 4.4134 7.8775 8.7435 9.6095 9.6095 8.7435 10.5035 11.4095 7.0114 11.3521 12.2238 11.3405 13.084 12.2007 13.0725 14.816 5.7949 5.2397 3.8643 4.6758 4.3883 3.6303 3.1951 3.2819 6.756 6.3575 6.1454 7.622 7.2235 4.4134 3.8573 3.0104 3.2373 3.7934 4.4134 5.0334 8.7435 8.7435 9.9514 11.9453 6.3914 7.0114 7.6314 12.231 12.1935 13.6058 14.4998 15.3493 15.1321 1 9.6798 0.64 6.2385 12.4769 6.6744 5.6744 5.1744 3.6744 2.5998 8.6744 5.7091 2.6398 4.1536 9.669 8.2677 9.8769 9.0109 8.1744 7.1744 6.6744 5.6744 5.1744 5.1744 5.6744 4.1744 4.1744 5.6744 5.1744 4.1744 3.6744 3.6398 5.1953 2.6745 2.1299 2.6198 1.1299 2.1098 0.62 1.1099 2.0898 9.669 10.2856 7.9033 7.7308 10.4665 10.1291 9.3753 8.5501 8.0668 8.7571 6.5544 6.5668 7.2571 5.7944 6.2114 5.9844 5.1375 4.1744 3.5544 4.1744 6.2944 3.0544 2.3361 5.5073 2.6745 2.0544 2.6745 3.2398 0 0.7937 1.5565 1.7736 2.6231 6.2385 12.4769 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 12 18 22 22 25 26 27 28 28 33 33 34 35 36 37 27 31 30 31 17 25 26 29 27 28 29 30 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 712 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000600000000000000000000000001600000003C6080000000000000B1F400001E02100000000D1EE19E2637FEF7C81400A80326F36C008288293127A009D8213EEE988F2EE2C5FBDBC73C2AEED01BDAE827B0D0130E206001020002401040C0020400048020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[[4-(2-chloro-5-methoxy-anilino)-6-methoxy-quinazolin-7-yl]oxymethyl]-2-pyrrolidin-1-yl-ethyl] 2-methylpropanoate;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropanoic acid [1-[[4-(2-chloro-5-methoxyanilino)-6-methoxy-7-quinazolinyl]oxy]-3-(1-pyrrolidinyl)propan-2-yl] ester;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[4-(2-chloro-5-methoxyanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyrrolidin-1-ylpropan-2-yl] 2-methylpropanoate;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[4-(2-chloro-5-methoxyanilino)-6-methoxyquinazolin-7-yl]oxy-3-pyrrolidin-1-ylpropan-2-yl] 2-methylpropanoate;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[4-[(2-chloranyl-5-methoxy-phenyl)amino]-6-methoxy-quinazolin-7-yl]oxy-3-pyrrolidin-1-yl-propan-2-yl] 2-methylpropanoate;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropionic acid [1-[[4-(2-chloro-5-methoxy-anilino)-6-methoxy-quinazolin-7-yl]oxymethyl]-2-pyrrolidino-ethyl] ester;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33ClN4O5.2ClH/c1-17(2)27(33)37-19(14-32-9-5-6-10-32)15-36-25-13-22-20(12-24(25)35-4)26(30-16-29-22)31-23-11-18(34-3)7-8-21(23)28;;/h7-8,11-13,16-17,19H,5-6,9-10,14-15H2,1-4H3,(H,29,30,31);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YAVXUKNLJGBNAR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.167303 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35Cl3N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(=O)OC(CN1CCCC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(=O)OC(CN1CCCC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.167303 39 1 0 1 0 0 0 0 3 -1