56643211 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 9 9 9 8 8 8 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 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 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 15 15 16 17 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 25 26 27 28 29 29 29 30 30 30 30 20 26 21 24 31 49 31 14 17 36 14 27 16 27 13 14 16 13 15 18 32 20 22 19 21 33 34 19 35 37 25 23 26 38 28 39 28 29 40 41 42 43 44 45 46 47 48 31 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 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 3.8459 2.4798 2.8459 1.1166 7.3305 5.0779 4.2119 5.6797 6.5974 5.6913 4.7974 3.0653 3.9313 5.6913 2.1993 4.7974 6.5399 3.0653 3.9313 2.0948 6.5284 1.2857 5.7126 7.0105 2.8379 0.6166 6.5974 6.0106 7.5889 3.3459 4.2119 3.9313 7.1492 6.7587 2.5284 5.1392 3.9313 1.1568 5.1252 2.423 3.2986 3.2528 0 7.1331 5.6404 7.0832 7.9475 8.0947 5.6148 0 0.366 1.732 8.5868 6.6476 0.866 2.366 8.7546 10.2684 11.8239 10.2892 10.2892 9.7892 9.7545 9.7892 11.2892 8.2446 11.2892 11.7892 8.7947 7.2447 10.1959 6.6663 5.7002 8.1256 9.4528 11.31 5.7117 4.8844 0.866 1.366 9.1692 8.1299 8.8247 11.5992 8.4508 12.4092 10.8024 6.8647 7.6648 7.7107 8.5863 9.5176 11.6221 5.2144 4.5258 4.3786 5.243 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 9 9 10 10 11 11 11 12 12 15 15 16 18 21 22 23 24 20 26 21 24 14 27 16 27 13 14 16 13 18 20 22 19 19 23 26 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 505 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39800000000000000000000000000001224000003C4000000000000000B1FE00001F00100800000C0CE19E1637FCF6C81640A803AEF3EC008288293522A009D8A1BE6CD88E2EB2C4FDFB873D28ECC013D8E9A798D9F28E88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methyl-3-furyl)-N-[(5-methyl-2-furyl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methyl-3-furanyl)-N-[(5-methyl-2-furanyl)methyl]-4-quinazolinamine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylfuran-3-yl)-<I>N</I>-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-methylfuran-3-yl)-N-[(5-methylfuran-2-yl)methyl]quinazolin-4-amine;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-furyl)methyl-[6-(2-methyl-3-furyl)quinazolin-4-yl]amine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17N3O2.C2HF3O2/c1-12-3-5-15(24-12)10-20-19-17-9-14(16-7-8-23-13(16)2)4-6-18(17)21-11-22-19;3-2(4,5)1(6)7/h3-9,11H,10H2,1-2H3,(H,20,21,22);(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYINLBSSVUPAPJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.12494055 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18F3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(OC=C4)C.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)CNC2=NC=NC3=C2C=C(C=C3)C4=C(OC=C4)C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 433.12494055 31 0 0 0 0 0 0 0 2 -1