70170264 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 85 86 87 88 89 90 91 92 93 94 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 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 35 36 36 37 38 39 39 41 42 42 43 45 45 45 46 46 46 47 47 47 48 48 48 38 45 40 46 43 47 44 48 11 23 24 17 26 71 23 34 26 41 29 34 37 41 12 13 49 14 50 51 15 52 53 16 54 55 16 56 57 58 59 18 19 60 20 61 62 21 63 64 22 65 66 22 67 68 69 70 25 27 28 29 31 30 32 72 33 73 36 37 39 38 74 35 75 35 76 77 78 40 79 42 40 43 80 81 44 82 44 83 84 85 86 87 88 89 90 91 92 93 94 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 85 86 87 88 89 90 91 92 93 94 1.403 1.403 1.403 1.403 4.8834 4.8834 5.801 5.801 4.895 4.895 5.7436 6.6154 5.732 7.4755 6.5922 7.464 5.7436 5.732 6.6154 6.5922 7.4755 7.464 4.895 4.0117 4.001 4.895 3.1515 4.0001 4.001 4.001 3.135 2.2797 3.1284 5.801 2.2682 3.135 4.001 2.269 3.135 2.269 5.801 3.135 2.269 2.269 0.5369 1.403 0.5369 1.403 5.2031 7.0193 6.2223 5.1227 5.5133 8.0848 7.6943 6.1882 6.9852 7.6693 8.0758 5.7508 5.1227 5.5133 7.0193 6.2223 6.1882 6.9852 8.0848 7.6943 7.6693 8.0758 4.3429 3.1586 4.5334 3.135 1.7464 3.1212 6.3368 1.7277 3.135 3.135 6.3368 3.135 0.8469 0 0.2269 2.023 1.403 0.783 0.8469 0 0.2269 2.023 1.403 0.783 3.6344 5.6344 12.8041 14.8041 2.5998 11.7695 4.1136 13.2833 5.6691 14.8388 2.0898 2.5798 1.0899 2.0698 0.5799 1.0698 11.2595 10.2596 11.7495 9.7496 11.2395 10.2396 3.5997 2.1098 4.1344 12.7695 2.6198 1.1099 5.1344 13.3041 3.6344 2.1299 0.62 5.1552 1.1299 5.6344 14.3041 4.1344 12.8041 5.1344 14.3249 14.8041 13.3041 14.3041 4.1344 6.6344 13.3041 15.8041 1.786 3.0501 3.0593 1.2046 0.5098 1.9551 2.6499 0.1096 0.1004 0.4848 1.1704 11.8795 10.3743 9.6795 12.2198 12.229 9.2793 9.2701 11.1248 11.8196 9.6546 10.3402 11.4657 3.2398 0.7937 3.0144 2.4461 0 5.4673 0.8262 6.2544 12.1841 14.637 15.4241 4.6713 4.4444 3.5975 6.6344 7.2544 6.6344 13.8411 13.6141 12.7672 15.8041 16.4241 15.8041 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 23 24 24 25 25 26 27 28 29 30 30 31 32 33 36 37 38 39 42 43 23 34 26 41 29 34 37 41 25 27 28 29 31 30 32 33 36 37 39 38 35 35 40 42 40 43 44 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 774 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FB8000000000000000000000000000000000000003C78C1830000000000B1FE00001E00100000000C2CC19E0637F6F7C81400A003266364008288293122A009D8A03EEC988D2EE2C4F9DB84342A6ED01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-cyclohexyl-6,7-dimethoxy-N-phenyl-quinazolin-4-amine;N-cyclohexyl-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-cyclohexyl-6,7-dimethoxy-N-phenyl-4-quinazolinamine;N-cyclohexyl-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-cyclohexyl-6,7-dimethoxy-<I>N</I>-phenylquinazolin-4-amine;<I>N</I>-cyclohexyl-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-cyclohexyl-6,7-dimethoxy-N-phenylquinazolin-4-amine;N-cyclohexyl-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-cyclohexyl-6,7-dimethoxy-N-phenyl-quinazolin-4-amine;N-cyclohexyl-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 cyclohexyl-(6,7-dimethoxyquinazolin-4-yl)amine;cyclohexyl-(6,7-dimethoxyquinazolin-4-yl)-phenyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H25N3O2.C16H21N3O2/c1-26-20-13-18-19(14-21(20)27-2)23-15-24-22(18)25(16-9-5-3-6-10-16)17-11-7-4-8-12-17;1-20-14-8-12-13(9-15(14)21-2)17-10-18-16(12)19-11-6-4-3-5-7-11/h3,5-6,9-10,13-15,17H,4,7-8,11-12H2,1-2H3;8-11H,3-7H2,1-2H3,(H,17,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TUUPOLCSRAUVFX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 650.35805397 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C38H46N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 650.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)NC3CCCCC3)OC.COC1=C(C=C2C(=C1)C(=NC=N2)N(C3CCCCC3)C4=CC=CC=C4)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)NC3CCCCC3)OC.COC1=C(C=C2C(=C1)C(=NC=N2)N(C3CCCCC3)C4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 650.35805397 48 0 0 0 0 0 0 0 2 -1