71204031 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 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 6 1 1 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 12 13 13 14 15 15 17 17 18 19 19 20 21 21 22 24 24 25 25 26 16 16 16 9 14 28 14 20 20 22 23 26 23 41 42 10 12 27 11 13 15 16 29 30 31 17 32 19 18 33 18 34 35 22 36 21 23 24 37 25 38 26 39 40 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 9 4 12 10 27 2 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 4 3 2 5.5981 7.3301 8.1962 10.7942 9.9282 4.732 3.866 3 4.732 3.866 6.4641 2.134 3 3 2.134 6.4641 8.1962 9.0622 7.3301 9.9282 9.0622 9.9282 10.7942 4.732 5.5981 5.352 4.732 4.112 4.403 1.597 3 1.597 5.9272 7.3301 8.5252 9.9282 11.3312 10.4651 9.3913 1 2 1 -0.5 -0.5 1 -0.5 1 0 -0.5 0 1 -1.5 -0 -0.5 1 -2 -1.5 1 -0 -0.5 1.5 -0 -1.5 -2 -1.5 -0.62 -1.12 1 1.62 1 -1.81 -0.19 -2.62 -1.81 1.31 2.12 -1.81 -2.62 -1.81 1.31 1.31 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 10 10 11 13 14 15 17 19 21 21 24 25 14 20 20 22 23 26 4 11 13 15 17 19 18 18 22 23 24 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 447 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 00000371E07B81800000000000000000000000000000000000003C588000000000000001F000001D00100000000C28C11B143FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-amino-3-pyridyl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-amino-3-pyridinyl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminopyridin-3-yl)-<I>N</I>-[(1<I>S</I>)-1-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-aminopyridin-3-yl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-azanylpyridin-3-yl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-amino-3-pyridyl)pyrimidin-4-yl]-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16F3N5/c1-11(12-5-2-3-7-14(12)18(19,20)21)25-15-8-10-24-17(26-15)13-6-4-9-23-16(13)22/h2-11H,1H3,(H2,22,23)(H,24,25,26)/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LUELFBFDFSDHIE-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13578002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16F3N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1C(F)(F)F)NC2=NC(=NC=C2)C3=C(N=CC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C1=CC=CC=C1C(F)(F)F)NC2=NC(=NC=C2)C3=C(N=CC=C3)N 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 2021.05.07 359.13578002 26 1 1 0 0 0 0 0 1 -1