24508594 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 9 9 9 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 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 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 27 27 28 29 29 29 13 14 9 11 12 10 16 41 16 25 22 25 10 30 31 15 32 13 33 34 14 35 36 37 38 39 40 17 18 19 20 42 21 43 22 24 23 44 23 45 26 46 27 47 29 28 48 28 49 50 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 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 10 6 9 15 32 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 5.8981 7.2641 6.8981 8.9962 7.2641 4.666 5.5321 4.666 6.3981 5.5321 8.1301 7.2641 8.9962 8.1301 5.5321 4.666 4.666 6.3981 3.8 4.666 6.3981 3.8 5.5321 2.9061 5.5321 2.9061 2 2 6.3981 6.7966 5.9996 5.5321 8.5287 7.7316 6.6535 7.0521 9.6067 9.2082 7.7316 8.5287 4.1291 4.1291 6.935 4.1291 6.935 5.5321 2.9132 2.9132 1.4643 1.4643 3.683 3.317 1.951 -1.683 -0.683 -0.183 1.317 2.817 -0.183 -0.683 -0.183 -1.683 -0.683 -2.183 -1.683 0.817 -2.183 -2.183 1.317 -3.183 -3.183 2.317 -3.683 0.7823 2.317 2.8516 1.2962 2.3378 2.817 0.2919 0.2919 -0.063 0.2919 0.2919 -1.5754 -2.2656 -0.7907 -0.1004 -2.658 -2.658 -0.493 -1.873 -1.873 -3.493 -3.493 -4.303 0.1624 3.4716 0.9841 2.6499 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 15 15 16 17 18 19 19 20 21 22 24 26 27 16 25 22 25 9 17 18 19 20 21 22 24 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07BA1800000000000000000000000000000000000003C7881000000000000B1F400001F00100000000C28E19F1631F0F7C81400A003266264008280292102A00998A03864988A68A2C0D9D1972408689002D8C8271080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-morpholino-1-phenyl-ethyl)-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-morpholinyl)-1-phenylethyl]-2-(trifluoromethyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-morpholin-4-yl-1-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-morpholin-4-yl-1-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-morpholin-4-yl-1-phenyl-ethyl)-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-morpholino-1-phenyl-ethyl)-[2-(trifluoromethyl)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21F3N4O/c22-21(23,24)20-26-17-9-5-4-8-16(17)19(27-20)25-18(15-6-2-1-3-7-15)14-28-10-12-29-13-11-28/h1-9,18H,10-14H2,(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OHKRYSKPIAQEQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16674579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21F3N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CC(C2=CC=CC=C2)NC3=NC(=NC4=CC=CC=C43)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CC(C2=CC=CC=C2)NC3=NC(=NC4=CC=CC=C43)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16674579 29 1 0 1 0 0 0 0 1 -1