56460944 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 9 9 9 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 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 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 26 26 27 27 28 31 31 31 32 32 32 30 30 30 28 31 29 32 11 12 15 13 14 16 16 20 16 22 22 49 50 13 33 34 14 35 36 37 38 39 40 17 41 42 18 19 23 43 24 44 21 26 22 27 25 45 25 46 30 28 47 29 48 29 51 52 53 54 55 56 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 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 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 14.6923 15.0583 13.6923 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 8.9962 9.8622 8.1301 8.9962 10.7282 7.2641 11.5942 11.5942 12.4602 5.532 5.532 6.3981 12.4602 13.3263 13.3263 4.6381 4.6381 3.732 3.732 14.1923 2.8718 2 9.3947 8.5976 10.0742 10.4728 7.9181 7.5195 8.5976 9.3947 11.1267 10.3297 11.0573 12.4602 12.4602 13.8632 4.6453 4.6453 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 1.271 -0.095 -0.461 0.9292 -1.1192 1.905 0.905 0.905 -0.595 -2.095 2.405 0.905 1.905 0.405 2.405 0.405 1.905 0.905 2.405 0.405 -0.595 -1.095 0.405 1.905 0.905 0.9397 -1.1297 0.4258 -0.6158 0.405 1.9291 -0.6225 2.88 2.88 0.3224 1.0127 2.4876 1.7973 -0.0699 -0.0699 2.88 2.88 0.595 3.025 -0.215 2.215 1.5596 -1.7496 -2.405 -2.405 1.9268 2.5491 1.9315 -0.0844 -0.3146 -1.1606 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 17 17 18 19 20 20 21 21 23 24 26 27 28 16 20 16 22 18 19 23 24 21 26 22 27 25 25 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1800000000000000000000000000000000000003C7881000000000000B1F400001F00100000000C0CC19E1633F6F7481400A003266264008288292122A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E6040010200024000C080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperazinyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6,7-dimethoxy-2-[4-[4-(trifluoromethyl)benzyl]piperazino]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24F3N5O2/c1-31-18-11-16-17(12-19(18)32-2)27-21(28-20(16)26)30-9-7-29(8-10-30)13-14-3-5-15(6-4-14)22(23,24)25/h3-6,11-12H,7-10,13H2,1-2H3,(H2,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZLGZNXPBRJERCW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.18820951 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24F3N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)C(F)(F)F)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)C(F)(F)F)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.18820951 32 0 0 0 0 0 0 0 1 -1