68783086 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 77 78 79 80 81 82 83 84 8 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 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 27 27 28 28 29 29 31 31 32 32 33 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 27 28 26 35 30 38 33 39 34 40 14 15 16 11 18 53 19 23 24 18 19 18 25 12 13 42 14 43 44 15 45 46 47 48 49 50 17 51 52 20 21 22 26 54 29 55 25 31 27 56 57 28 58 59 32 30 60 61 62 63 30 64 33 65 34 66 34 36 67 68 37 69 70 41 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 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 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 77 78 79 80 81 82 83 84 6.3981 11.5942 11.5942 2.868 2.868 8.1301 8.1301 6.3981 7.2641 6.3981 8.1301 7.2641 8.9962 7.2641 8.9962 8.1301 8.9962 7.2641 6.3981 9.8622 8.9962 5.532 7.2641 5.532 5.532 10.7282 7.2641 5.532 9.8622 10.7282 4.6381 4.6381 3.732 3.732 12.4602 13.3263 14.1923 11.5942 2 2.8718 15.0583 8.6671 6.6535 7.052 9.2082 9.6067 7.052 6.6535 9.6067 9.2082 7.9181 7.5195 8.6671 9.8622 8.4592 7.8747 7.4762 5.32 4.9215 7.4762 7.8747 4.9215 5.32 9.8622 4.6453 4.6453 12.8588 12.0617 12.9277 13.7248 14.5908 13.7938 12.2142 11.5942 10.9742 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 14.7483 15.5953 15.3683 -6 3 5 -3.0242 -0.9758 2 -1 -4 -2.5 -1 -0 0.5 0.5 1.5 1.5 3 3.5 -1.5 -3 3 4.5 -2.5 -4.5 -4.5 -1.5 3.5 -5.5 -5.5 5 4.5 -3.0347 -0.9653 -2.5208 -1.4792 3.5 3 3.5 6 -2.5275 0.0241 3 -0.31 0.6077 -0.0826 -0.0826 0.6077 2.0826 1.3923 1.3923 2.0826 3.5826 2.8923 -1.31 2.38 4.81 -4.6077 -3.9174 -3.9174 -4.6077 -6.0826 -5.3923 -5.3923 -6.0826 5.62 -3.6546 -0.3454 3.975 3.975 2.525 2.525 3.975 3.975 6 6.62 6 -1.9894 -2.2196 -3.0656 0.0218 0.6441 0.0265 2.4631 2.69 3.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 17 17 19 20 21 22 22 25 26 29 31 32 33 18 19 18 25 20 21 22 26 29 25 31 32 30 30 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C2CE19E0633F6F7C81400A003266264008288292122A00998A03EEC988F2EA2C4F9DB873C2AEED01BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[(3-butoxy-4-methoxy-phenyl)methyl]-4-piperidyl]-6,7-dimethoxy-4-morpholino-quinazolin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[(3-butoxy-4-methoxyphenyl)methyl]-4-piperidinyl]-6,7-dimethoxy-4-(4-morpholinyl)-2-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[(3-butoxy-4-methoxy-phenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-yl-quinazolin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(3-butoxy-4-methoxy-benzyl)-4-piperidyl]-(6,7-dimethoxy-4-morpholino-quinazolin-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H43N5O5/c1-5-6-15-41-29-18-22(7-8-26(29)37-2)21-35-11-9-23(10-12-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-16-40-17-14-36/h7-8,18-20,23H,5-6,9-17,21H2,1-4H3,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AAQBNOMKSNTJEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.32641949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H43N5O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 565.32641949 41 0 0 0 0 0 0 0 1 -1