44224069 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 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 17 18 18 19 19 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 21 16 26 49 32 50 10 17 37 16 18 38 19 20 39 17 20 20 27 12 13 14 15 16 14 33 15 34 35 36 21 22 23 24 25 27 26 40 28 41 29 42 30 43 31 44 31 45 32 46 32 47 48 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 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 3.732 4.5981 4.5981 10.6603 3.732 2.866 7.1962 5.4641 6.3301 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 4.5981 2.866 8.0622 6.3301 4.5981 3.732 2 8.0622 8.9282 3.732 5.4641 2 8.9282 9.7942 2.866 9.7942 5.135 2.3291 5.135 2.3291 3.1951 2.3291 7.1962 4.269 1.4631 7.5252 8.9282 5.4641 1.4631 8.9282 10.3312 2.866 4.5981 11.1972 5.06 -1.44 -4.44 5.06 3.06 -1.44 3.06 3.06 4.56 2.06 0.06 1.56 1.56 0.56 0.56 -0.94 3.56 -2.44 3.56 3.56 4.56 -2.94 -2.94 4.56 3.06 -3.94 5.06 -3.94 5.06 3.56 -4.44 4.56 1.87 1.87 0.25 0.25 3.37 -1.13 2.44 -2.63 -2.63 4.87 2.44 5.68 -4.25 5.68 3.25 -5.06 -5.06 4.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 13 17 18 18 19 19 21 22 23 24 25 26 28 29 30 17 20 20 27 12 13 14 15 14 15 21 22 23 24 25 27 26 28 29 30 31 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000000000000003C60C100000000000001D400001F00100800000C0CC19A0C3DF696C81200A802377774008280293522A009D8212E6CD8882EF2C2DDD38475086ED41BC8D9A7B8D9039E08400002000000001080000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]-N-(3-hydroxyphenyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-fluoro-2-(4-hydroxyanilino)-4-pyrimidinyl]amino]-N-(3-hydroxyphenyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]-<I>N</I>-(3-hydroxyphenyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]-N-(3-hydroxyphenyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-fluoranyl-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl]amino]-N-(3-hydroxyphenyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]-N-(3-hydroxyphenyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H18FN5O3/c24-20-13-25-23(28-16-8-10-18(30)11-9-16)29-21(20)26-15-6-4-14(5-7-15)22(32)27-17-2-1-3-19(31)12-17/h1-13,30-31H,(H,27,32)(H2,25,26,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LWSHZEDFESCDDR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.13936762 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H18FN5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)O)NC(=O)C2=CC=C(C=C2)NC3=NC(=NC=C3F)NC4=CC=C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)O)NC(=O)C2=CC=C(C=C2)NC3=NC(=NC=C3F)NC4=CC=C(C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.13936762 32 0 0 0 0 0 0 0 1 -1