69877054 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 17 17 17 8 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 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 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 17 18 19 19 20 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 30 55 56 20 25 8 14 42 14 18 16 18 9 10 31 11 32 33 12 34 35 13 36 37 13 38 39 40 41 15 16 17 19 20 43 22 21 44 21 45 23 46 24 47 26 27 48 49 50 28 51 29 52 30 53 30 54 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 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 22 18 46 23 24 47 3 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 13.1458 0 7.5796 4.4195 7.9496 8.8156 7.9496 8.8156 8.8156 9.6817 9.6817 10.5477 10.5477 7.9496 7.0836 7.0836 6.1897 8.8156 6.1897 5.2836 5.2836 9.6817 9.6817 10.5477 3.5516 10.5477 11.4137 11.4137 12.2798 12.2798 8.8156 8.2051 8.6036 10.0802 9.2831 9.2831 10.0802 11.1583 10.7598 10.7598 11.1583 7.4127 6.1968 6.1968 4.7479 10.2186 9.1447 3.8595 3.0134 3.2436 10.0108 11.4137 11.4137 12.8167 1 8.5796 8.475 5.5542 11.1084 3.4508 2.475 3.975 5.475 1.975 0.9749 2.475 0.4749 1.975 0.9749 3.475 3.975 4.975 3.4403 4.975 5.5096 3.9541 4.9958 5.475 6.475 6.975 3.9475 7.975 6.475 8.475 6.975 7.975 2.595 1.0826 0.3923 2.9499 2.9499 0 0 1.8673 2.5576 0.3923 1.0826 2.165 2.8203 6.1296 5.3078 5.165 6.785 4.4856 4.2554 3.4093 8.285 5.855 9.095 6.665 5.5542 11.1084 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 6 6 7 7 14 15 15 16 17 19 20 22 24 24 26 27 28 29 14 18 16 18 15 16 17 19 20 21 21 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000600000000000000000000000000000000003C60C1000000000000B1F400001E02100000000C2EC19F2633F6F6C81400A003266264008288292127A00998A03E6E988C2EA2C5FBDB8434286CD013C8E827B0C0100E04400100000200000880020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)vinyl]-N-cyclohexyl-6-methoxy-quinazolin-4-amine;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxy-4-quinazolinamine;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethenyl]-<I>N</I>-cyclohexyl-6-methoxyquinazolin-4-amine;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxyquinazolin-4-amine;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxy-quinazolin-4-amine;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[2-(4-chlorophenyl)vinyl]-6-methoxy-quinazolin-4-yl]-cyclohexyl-amine;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24ClN3O.2ClH/c1-28-19-12-13-21-20(15-19)23(25-18-5-3-2-4-6-18)27-22(26-21)14-9-16-7-10-17(24)11-8-16;;/h7-15,18H,2-6H2,1H3,(H,25,26,27);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NIVSZBIFOYWYNW-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.114146 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26Cl3N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(N=C2NC3CCCCC3)C=CC4=CC=C(C=C4)Cl.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(N=C2NC3CCCCC3)C=CC4=CC=C(C=C4)Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.114146 30 0 0 0 1 0 1 0 3 -1