71204074 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 9 9 9 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 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 16 16 17 18 19 19 20 20 21 22 22 23 24 24 15 15 15 10 14 28 14 18 18 21 23 25 25 38 39 10 11 12 26 27 13 15 16 29 17 30 19 17 31 32 20 21 33 22 23 34 24 35 36 25 37 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 4 3 2 5.5981 7.3301 8.1962 10.7942 11.6603 3.866 4.732 3 3.866 2.134 6.4641 3 3 2.134 8.1962 6.4641 9.0622 7.3301 9.0622 9.9282 9.9282 10.7942 5.1306 4.3335 5.5981 4.403 1.597 3 1.597 5.9272 7.3301 8.5252 9.9282 9.9282 12.1972 11.6603 1.31 2.31 1.31 -0.19 -0.19 1.31 -0.19 -1.69 -0.19 0.31 0.31 -1.19 -0.19 0.31 1.31 -1.69 -1.19 0.31 1.31 -0.19 1.81 -1.19 0.31 -1.69 -1.19 0.7849 0.7849 -0.81 -1.5 0.12 -2.31 -1.5 1.62 2.43 -1.5 0.93 -2.31 -1.38 -2.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 9 11 12 13 14 16 19 20 20 22 24 14 18 18 21 23 25 11 12 13 16 17 19 17 21 22 23 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 420 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 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 00000371C07B81800000000000000000000000000000000000003C588000000000000001F000001D00100000000C00C11B143DB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(6-amino-3-pyridyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(6-amino-3-pyridinyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(6-aminopyridin-3-yl)-<I>N</I>-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(6-aminopyridin-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(6-azanylpyridin-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(6-amino-3-pyridyl)pyrimidin-4-yl]-[2-(trifluoromethyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H14F3N5/c18-17(19,20)13-4-2-1-3-11(13)9-24-15-7-8-22-16(25-15)12-5-6-14(21)23-10-12/h1-8,10H,9H2,(H2,21,23)(H,22,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QXCZHLNMIYJLRA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.12012995 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H14F3N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CNC2=NC(=NC=C2)C3=CN=C(C=C3)N)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)CNC2=NC(=NC=C2)C3=CN=C(C=C3)N)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.12012995 25 0 0 0 0 0 0 0 1 -1