68780651 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 39 33 40 34 41 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 38 69 70 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 13.3263 11.5942 2 2.8718 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 13.8632 14.5023 14.7292 13.8823 12.7063 13.3263 13.9463 12.2142 11.5942 10.9742 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -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 2 6 -2.5275 0.0241 -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 2.69 2.9631 3.81 4.0369 2 1.38 2 6 6.62 6 -1.9894 -2.2196 -3.0656 0.0218 0.6441 0.0265 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 765 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000D2CE19E0633F6F7C81400A003266264008288292122A00998A03EEC988F2EA2C4F9DB873C2AEED01BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[(3-isobutoxy-4-methoxy-phenyl)methyl]-4-piperidyl]-6,7-dimethoxy-4-morpholino-quinazolin-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-4-piperidinyl]-4-(4-morpholinyl)-2-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-<I>N</I>-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-4-morpholin-4-ylquinazolin-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-4-morpholin-4-ylquinazolin-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-4-morpholin-4-yl-quinazolin-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6,7-dimethoxy-4-morpholino-quinazolin-2-yl)-[1-(3-isobutoxy-4-methoxy-benzyl)-4-piperidyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H43N5O5/c1-21(2)20-41-29-16-22(6-7-26(29)37-3)19-35-10-8-23(9-11-35)32-31-33-25-18-28(39-5)27(38-4)17-24(25)30(34-31)36-12-14-40-15-13-36/h6-7,16-18,21,23H,8-15,19-20H2,1-5H3,(H,32,33,34) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LHOQIORBTKDJNE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.32641949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H43N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)COC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 90.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.32641949 41 0 0 0 0 0 0 0 1 -1