56643215 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 16 9 9 9 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 15 15 15 16 17 17 18 19 19 19 20 20 21 22 22 23 24 24 25 25 25 26 27 28 29 30 30 31 32 33 33 33 34 31 32 34 34 34 23 30 26 30 35 54 35 14 19 25 14 29 18 29 27 32 14 16 18 16 17 20 36 22 24 21 27 37 38 21 39 40 23 41 26 28 42 43 44 45 28 31 46 47 48 49 50 33 51 52 53 35 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 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 7.5341 3.2416 3.6076 4.6076 1.0445 1.0445 5.8396 4.9736 7.2032 8.1208 7.2148 8.854 6.3208 7.2148 4.5888 5.4548 3.7228 6.3208 8.0634 4.5888 5.4548 2.8567 1.9907 3.7228 6.3314 1.9907 8.0518 2.8567 8.1208 0.4609 7.2361 8.534 9.1124 4.1076 4.9736 5.4548 8.6727 8.2822 4.0518 5.4548 2.8567 4.2597 6.0277 5.791 6.6352 2.8567 8.6566 0 0 6.6487 8.6066 9.471 9.6182 6.3766 1.3331 10.4063 11.7723 10.0403 5.7153 4.1058 10.9063 12.4063 4.376 5.8897 7.4452 2.2689 5.9106 5.3759 5.9106 5.4106 5.4106 6.9106 3.866 6.9106 7.4106 5.9106 5.4106 4.4106 3.886 4.4106 2.866 3.9106 6.9314 4.9106 2.2877 1.3215 0.5058 10.9063 11.4063 4.7906 3.7513 4.4461 7.2206 8.0306 6.5306 4.1006 4.4265 3.5822 3.3455 3.2906 7.2434 5.3253 4.4958 2.4861 0.1472 0 0.8644 11.2163 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 11 11 12 12 13 13 13 15 15 17 17 18 20 22 23 24 26 27 31 32 14 29 18 29 27 32 14 16 18 16 20 22 24 21 21 23 26 28 28 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9804000000000000000000000000001624000003C6080000000000048B1FC00001F04000800000C0CC5DE17B7FFF7081608AC0326F36C0082F8A9712AB809D8343EEC989D6EA2E4F9DBB4342A6CC013EEE82790C0F00EA8000300000240005000060000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylthiazol-4-yl)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-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzodioxol-5-yl)-<I>N</I>-methyl-<I>N</I>-[(2-methyl-1,3-thiazol-4-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-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-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-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-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 [6-(1,3-benzodioxol-5-yl)quinazolin-4-yl]-methyl-[(2-methylthiazol-4-yl)methyl]amine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N4O2S.C2HF3O2/c1-13-24-16(10-28-13)9-25(2)21-17-7-14(3-5-18(17)22-11-23-21)15-4-6-19-20(8-15)27-12-26-19;3-2(4,5)1(6)7/h3-8,10-11H,9,12H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LFPKYLXUDIGBIE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.10791076 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19F3N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=CS1)CN(C)C2=NC=NC3=C2C=C(C=C3)C4=CC5=C(C=C4)OCO5.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.10791076 35 0 0 0 0 0 0 0 2 -1