22997375 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 9 9 9 8 8 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 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 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 20 20 21 23 23 24 24 25 25 26 26 27 27 28 29 29 29 31 31 31 30 30 30 21 29 22 31 10 11 14 12 13 15 14 19 17 19 12 32 33 13 34 35 36 37 38 39 16 40 41 42 17 18 20 21 43 23 22 44 22 24 25 26 45 27 46 28 47 28 48 30 49 50 51 52 53 54 1 1 1 1 1 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 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 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 10.2282 11.5942 11.2282 2.868 2.868 6.3981 6.3981 7.2641 6.3981 7.2641 5.532 7.2641 5.532 6.3981 6.3981 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 2 10.7282 2.8718 7.8747 7.4762 5.32 4.9215 7.4762 7.8747 4.9215 5.32 5.7781 6.3981 7.0181 4.6453 4.6453 8.9962 7.5932 10.3991 8.9962 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 4.183 3.817 2.451 -0.2072 1.8411 -1.183 -3.183 0.317 1.817 -1.683 -1.683 -2.683 -2.683 -0.183 -4.183 0.317 1.317 -0.2177 1.317 1.8516 0.2962 1.3378 1.817 1.317 2.817 1.817 3.317 2.817 0.2895 3.317 2.8411 -1.7907 -1.1004 -1.1004 -1.7907 -3.2656 -2.5753 -2.5753 -3.2656 -4.183 -4.803 -4.183 -0.8376 2.4716 0.697 3.127 1.507 3.937 0.8276 0.5974 -0.2486 2.8387 3.4611 2.8435 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 16 16 17 18 20 21 23 23 24 25 26 27 14 19 17 19 16 17 18 20 21 22 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 580 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1800000000000000000000000000000000000003C7881000000000000B1F400001F00000000000C0CC19F1633F6F7081400A003266264008288292122A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E6040010200024000C080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-(4-methyl-1-piperazinyl)-2-[4-(trifluoromethyl)phenyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-(4-methylpiperazino)-2-[4-(trifluoromethyl)phenyl]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23F3N4O2/c1-28-8-10-29(11-9-28)21-16-12-18(30-2)19(31-3)13-17(16)26-20(27-21)14-4-6-15(7-5-14)22(23,24)25/h4-7,12-13H,8-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNSLYXKYVOJJCD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.17731048 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23F3N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.17731048 31 0 0 0 0 0 0 0 1 -1