66901633 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 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 19 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 10 11 18 22 7 8 9 12 13 46 13 17 15 17 10 34 35 11 36 37 12 38 39 40 41 42 43 44 45 14 15 16 19 18 47 21 20 20 48 49 23 24 25 50 51 26 52 27 53 29 30 28 54 28 55 56 31 57 32 58 33 59 33 60 61 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 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 12.4583 5.4641 10.7263 8.9942 9.8602 8.9942 11.5923 10.7263 9.8602 12.4583 11.5923 9.8602 8.9942 8.1282 8.1282 7.2342 9.8602 6.3282 7.2342 6.3282 10.7263 4.5961 10.7263 11.5923 3.732 11.5923 12.4583 12.4583 2.8641 3.7359 2 2.8718 2.0038 11.9908 11.1938 10.1157 10.5142 9.2497 9.6482 13.0689 12.6704 11.1938 11.9908 10.4708 10.0723 8.4573 7.2414 7.2414 5.7924 4.9928 4.1958 10.1893 11.5923 11.5923 12.9952 12.9952 2.8617 4.274 1.4619 2.8742 1.4681 -3.5 0.4758 -2.5 -0.5 1 2.5 -2 -3.5 -2 -2.5 -4 -1 0.5 1 2 0.4653 2 0.9792 2.5347 2.0208 2.5 0.9725 3.5 2 0.4692 4 2.5 3.5 0.9658 -0.5308 0.4625 -1.0341 -0.5375 -1.525 -1.525 -3.3923 -4.0826 -1.8923 -2.5826 -2.6077 -1.9174 -4.475 -4.475 -1.1077 -0.4174 -0.81 -0.1546 3.1546 2.3329 1.449 1.4459 3.81 1.38 4.62 2.19 3.81 1.5858 -0.8387 0.7704 -1.6542 -0.8496 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 13 14 14 15 16 18 19 21 21 23 24 25 25 26 27 29 30 31 32 13 17 15 17 14 15 16 19 18 20 20 23 24 26 27 29 30 28 28 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000C0CE19F0631F6F7C81400A003266264008288292122A00998A03E6C988E6EA2C4F9DB973C28ECD013D8E827B0C0300E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyloxy-N-(2-morpholinoethyl)-2-phenyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-morpholinyl)ethyl]-2-phenyl-6-phenylmethoxy-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-morpholin-4-ylethyl)-2-phenyl-6-phenylmethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-morpholin-4-ylethyl)-2-phenyl-6-phenylmethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-morpholin-4-ylethyl)-2-phenyl-6-phenylmethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6-benzoxy-2-phenyl-quinazolin-4-yl)-(2-morpholinoethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28N4O2/c1-3-7-21(8-4-1)20-33-23-11-12-25-24(19-23)27(28-13-14-31-15-17-32-18-16-31)30-26(29-25)22-9-5-2-6-10-22/h1-12,19H,13-18,20H2,(H,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LJWJHOOGPPFRRL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.22122615 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CCNC2=NC(=NC3=C2C=C(C=C3)OCC4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CCNC2=NC(=NC3=C2C=C(C=C3)OCC4=CC=CC=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.22122615 33 0 0 0 0 0 0 0 1 -1