60167864 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 9 9 7 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 6 1 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 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 15 15 17 17 18 18 19 19 20 20 20 21 22 23 23 24 24 25 25 26 28 28 29 30 30 31 32 32 33 27 27 27 10 11 36 11 14 12 26 39 14 16 16 26 31 33 13 34 35 12 16 18 19 15 17 23 25 27 21 37 22 38 21 22 24 40 41 28 42 30 31 29 43 44 29 45 46 32 47 48 33 49 50 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 3 2 4 5.5981 4.732 7.4103 5.5981 7.4103 3.866 4.732 5.5981 6.4641 4.732 4.732 3.866 6.4641 3 5.5981 3.866 4.732 5.5981 3.866 3.866 4.732 2.134 7.9939 3 3 2.134 5.5981 3.866 5.5981 4.732 4.1215 4.52 6.135 6.135 3.3291 7.6029 6.135 3.3291 4.403 1.597 8.6139 3 1.597 6.135 3.3291 6.135 4.732 -1.5 -2.5 -2.5 -1 -2.5 -2.1953 -4 -3.8047 5 -0.5 -2 -2.5 0.5 -3.5 -4 -3.5 -3.5 1 1 2.5 2 2 -5 3.5 -4 -3 -2.5 -5.5 -5 4 4 5 5.5 -0.3923 -1.0826 -0.69 0.69 0.69 -1.606 2.31 2.31 -5.31 -3.69 -3 -6.12 -5.31 3.69 3.69 5.31 6.12 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 8 8 5 5 6 6 7 7 8 8 9 9 11 12 13 13 15 15 17 18 19 20 20 23 24 24 25 28 30 32 11 14 12 26 14 16 16 26 31 33 12 16 18 19 17 23 25 21 22 21 22 28 30 31 29 29 32 33 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81800000000000000000000000000001600000003C788100000000005801FE00001D00100000000C08C11F143DF0BEC99000A0033667640082802DB112A009D9A03874988868E2C0D9D1942408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3-pyridyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(3-pyridinyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-7<I>H</I>-purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(3-pyridyl)benzyl]-[2-[2-(trifluoromethyl)phenyl]-7H-purin-6-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H17F3N6/c25-24(26,27)19-6-2-1-5-18(19)21-32-22(20-23(33-21)31-14-30-20)29-12-15-7-9-16(10-8-15)17-4-3-11-28-13-17/h1-11,13-14H,12H2,(H2,29,30,31,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFCMPWGBHFHYNL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.14667905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H17F3N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC3=C(C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5)NC=N3)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C2=NC3=C(C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5)NC=N3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.14667905 33 0 0 0 0 0 0 0 1 -1