68923447 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 8 8 8 8 7 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 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 23 23 24 24 25 26 28 29 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 39 39 39 15 16 20 21 17 24 28 32 12 13 14 18 19 22 22 25 22 27 27 30 30 31 33 30 70 71 15 40 41 16 42 43 17 44 45 46 47 48 49 50 51 20 52 53 21 54 55 56 57 58 59 25 26 27 26 28 29 60 29 61 34 35 62 63 64 65 66 67 36 68 37 69 38 39 38 72 73 74 75 76 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 2.8718 10.7147 3.7205 3.7205 2.8641 8.9826 7.2506 8.1166 7.2506 8.1166 8.9826 3.732 2 2.8602 3.7359 2.0038 3.7243 8.9826 9.8487 9.8487 10.7147 8.1166 6.3846 4.5846 6.3846 5.4906 7.2506 4.5846 5.4906 8.1166 8.9826 3.7243 7.2506 8.9826 9.8487 9.8487 10.7147 10.7147 9.8487 4.343 3.9418 1.7857 1.3898 2.6459 2.2501 3.9502 4.346 1.3929 1.794 3.9386 4.3345 8.7706 8.3721 9.4502 10.2472 10.2472 9.4502 10.9268 11.3253 5.4978 5.4978 4.3443 3.7267 3.1043 6.9406 6.7137 7.5606 8.4457 9.8487 9.5196 8.9826 11.2516 11.2516 9.2287 9.8487 10.4687 -3.5274 4 0.9758 3.0242 -1.5275 3 3 1.5 -0 -1.5 -0 -2.0241 -2.0308 -0.5275 -3.0241 -3.0308 -0.0241 4 2.5 4.5 3 2.5 1.5 1.4792 2.5 0.9653 1 2.5208 3.0347 -0.5 -2 4.0241 -2 -3 -1.5 -3.5 -2 -3 -4.5 -2.1294 -1.4407 -1.449 -2.1408 0.0543 -0.6375 -3.6059 -2.9141 -2.9255 -3.6142 -0.6059 0.0859 4.5826 3.8923 2.025 2.025 4.975 4.975 2.4174 3.1077 0.3454 3.6546 4.0218 4.6441 4.0265 -1.4631 -2.31 -2.5369 -3.31 -0.88 -0.31 0.62 -1.69 -3.31 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 23 23 23 24 24 25 28 31 31 34 35 36 37 22 25 22 27 25 26 27 26 28 29 29 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C0CE19E0633F6F7481400A003266264008288292122A00998203EEC988F2EA2C4F9DB873C2AEEC01BDAE827B0D0130E20400142000240004080028400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[7-methoxy-2-morpholino-6-(2-morpholinoethoxy)quinazolin-4-yl]-1-methyl-1-(m-tolyl)guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[7-methoxy-2-(4-morpholinyl)-6-[2-(4-morpholinyl)ethoxy]-4-quinazolinyl]-1-methyl-1-(3-methylphenyl)guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[7-methoxy-2-morpholino-6-(2-morpholinoethoxy)quinazolin-4-yl]-1-methyl-1-(m-tolyl)guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H37N7O4/c1-20-5-4-6-21(17-20)33(2)27(29)31-26-22-18-25(39-16-9-34-7-12-37-13-8-34)24(36-3)19-23(22)30-28(32-26)35-10-14-38-15-11-35/h4-6,17-19H,7-16H2,1-3H3,(H2,29,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RCYMBLYQSVLTLD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.29070269 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H37N7O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)N(C)C(=NC2=NC(=NC3=CC(=C(C=C32)OCCN4CCOCC4)OC)N5CCOCC5)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)N(C)C(=NC2=NC(=NC3=CC(=C(C=C32)OCCN4CCOCC4)OC)N5CCOCC5)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.29070269 39 0 0 0 0 0 0 0 1 -1