67549512 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 17 9 8 8 8 8 8 7 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 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 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 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 23 24 25 27 28 28 28 29 31 31 31 32 32 33 33 34 34 36 36 36 37 38 38 37 39 18 19 20 21 24 36 30 35 14 15 16 26 30 57 25 29 26 29 28 60 61 35 68 69 17 40 41 18 42 43 19 44 45 20 46 47 48 49 50 51 52 53 23 24 23 25 26 54 27 27 55 30 31 56 32 35 58 59 33 34 37 62 38 63 64 65 66 39 39 67 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 28 12 31 30 56 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 15.0564 15.0564 2.0038 7.1961 7.1961 12.4583 11.5923 3.732 10.7262 10.7262 11.5923 10.7262 13.3243 4.5961 2.8641 3.7359 5.4641 2 2.8718 6.3282 8.0602 9.8602 8.9663 8.0602 9.8602 10.7262 8.9663 11.5923 11.5923 11.5923 12.4583 12.4583 13.3243 12.4583 12.4583 7.2 14.1903 13.3243 14.1903 4.9928 4.1958 3.2608 2.4637 3.9502 4.346 5.0674 5.8644 1.7857 1.3898 2.4751 3.2722 6.7249 5.9278 8.9734 8.9734 11.0553 10.1893 13.0689 12.6703 10.7262 10.1893 13.3243 11.9214 7.82 7.2024 6.58 13.3243 13.3243 13.8613 2.31 4.31 -0.2342 0.7859 2.8342 -0.19 -3.69 0.7725 -0.19 2.81 1.31 -2.19 -3.69 1.2758 1.2692 -0.2275 0.7792 0.7658 -0.7308 1.2825 1.2892 1.31 0.7753 2.3308 2.31 0.81 2.8447 -1.69 2.31 -0.69 -2.19 2.81 2.31 3.81 -3.19 3.8341 2.81 4.31 3.81 1.7523 1.7492 1.7456 1.7426 -0.8093 -0.1175 0.3027 0.3058 1.3476 0.6558 -1.2073 -1.2042 1.759 1.7559 0.1554 3.4646 -1.38 -0.5 -2.2977 -1.6074 -2.81 -1.88 1.69 4.12 3.8318 4.4541 3.8365 4.93 -4.31 -3.38 8 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 10 10 11 11 21 21 22 22 22 24 25 28 32 32 33 34 37 38 25 29 26 29 23 24 23 25 26 27 27 12 33 34 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 811 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000C2EE19F2E33F6F7C81400A803277274008288292127A00998A1BEEE988F6EBAC5FBDB973C2AEED51BDAE827B5D0130E20400122000240004080024400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[2-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-yl]butanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[2-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]butanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-<I>N</I>-[2-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]butanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[2-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]butanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-N-[2-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]butanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-[2-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-yl]succinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30ClFN6O5/c1-37-21-14-20-16(12-22(21)39-8-2-5-34-6-9-38-10-7-34)25(33-26(36)19(29)13-23(30)35)32-24(31-20)15-3-4-18(28)17(27)11-15/h3-4,11-12,14,19H,2,5-10,13,29H2,1H3,(H2,30,35)(H,31,32,33,36)/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QKHIVEMJGMKGDU-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.1950239 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30ClFN6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)N=C(N=C2NC(=O)C(CC(=O)N)N)C3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)N=C(N=C2NC(=O)[C@H](CC(=O)N)N)C3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.1950239 39 1 1 0 0 0 0 0 1 -1