25138030 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 9 8 7 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 24 21 23 8 13 26 11 12 28 12 13 13 20 23 37 38 9 14 10 25 15 23 17 18 19 16 27 16 29 30 21 31 22 32 20 33 34 24 24 35 36 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 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 2.866 11.5263 8.0622 4.5981 6.3301 7.1962 12.3923 8.9282 9.7942 10.6603 3.732 5.4641 7.1962 8.9282 10.6603 9.7942 3.732 2.866 5.4641 6.3301 2.866 2 11.5263 2 9.7942 8.0622 8.3913 4.5981 11.1972 9.7942 4.269 2.866 4.9272 6.3301 1.4631 1.4631 12.9292 12.3923 2 -2 -1 -1 -1 0.5 -0.5 -0.5 -1 -0.5 -0.5 -0.5 -0.5 0.5 0.5 1 0.5 -1 0.5 1 1 -0.5 -1 0.5 -1.62 -1.62 0.81 -1.62 0.81 1.62 0.81 -1.62 0.81 1.62 -0.81 0.81 -0.81 0.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 10 11 11 12 14 15 17 18 19 21 22 12 13 13 20 9 14 10 15 17 18 19 16 16 21 22 20 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 424 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BA1000000000000000000000000000000000000003C608000000000000001D000001F00100000000C08C19A0C3DF096C81000A802377774008280293502A009D8213864D88828F2C0DDD1842508689002C8C9A71C88008E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3-fluoroanilino)-2-pyrimidinyl]amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[(3-fluorophenyl)amino]pyrimidin-2-yl]amino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14FN5O/c18-12-4-2-6-14(10-12)21-15-7-8-20-17(23-15)22-13-5-1-3-11(9-13)16(19)24/h1-10H,(H2,19,24)(H2,20,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QEAKQZWSKOMZSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.11823825 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H14FN5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)NC2=NC=CC(=N2)NC3=CC(=CC=C3)F)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)NC2=NC=CC(=N2)NC3=CC(=CC=C3)F)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 323.11823825 24 0 0 0 0 0 0 0 1 -1