52091269 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 16 17 17 17 19 19 20 20 20 21 22 23 23 24 24 25 7 9 11 10 21 34 9 22 11 24 18 21 18 22 8 26 27 13 14 10 18 19 15 16 17 15 28 16 29 30 31 20 32 33 23 35 36 37 38 39 40 25 41 25 42 43 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 4.5981 6.4103 3.732 2.866 6.4103 4.5981 5.4641 5.4641 4.5981 5.4641 3.732 5.4641 6.3301 4.5981 6.3301 4.5981 5.4641 5.4641 3.732 6.3301 6.9939 3.732 2.866 2 2 5.6762 6.0747 6.8671 4.0611 6.8671 4.0611 5.252 4.8535 6.6029 4.269 6.6401 6.8671 6.0201 7.6139 3.1951 2.866 1.4631 1.4631 -1 -2.1953 -2.5 -1 -3.8047 -4 -0.5 0.5 -2 -2.5 -0.5 2.5 1 1 2 2 3.5 -3.5 0.5 4 -3 -3.5 1 -0.5 0.5 -1.0826 -0.3923 0.69 0.69 2.31 2.31 4.0826 3.3923 -1.606 0.81 3.4631 4.31 4.5369 -3 -3.81 1.62 -0.81 0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 6 6 8 8 9 10 11 12 12 13 14 19 23 24 10 21 9 22 11 24 18 21 18 22 13 14 10 18 19 15 16 15 16 23 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B80000000000000000000000000000001600000003C588000000000005801FE00001C00100000000C08C11F043FF0BFC99000A0033667640082802DB112A009D9A03874988868E2C0D9D1942408688002C8C8271080C00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-ethylphenyl)methyl]-N-(2-pyridyl)-7H-purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-ethylphenyl)methyl]-N-(2-pyridinyl)-7H-purin-6-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(4-ethylphenyl)methyl]-<I>N</I>-pyridin-2-yl-7<I>H</I>-purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-ethylphenyl)methyl]-N-pyridin-2-yl-7H-purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-ethylphenyl)methyl]-N-pyridin-2-yl-7H-purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-ethylbenzyl)-(7H-purin-6-yl)-(2-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N6/c1-2-14-6-8-15(9-7-14)11-25(16-5-3-4-10-20-16)19-17-18(22-12-21-17)23-13-24-19/h3-10,12-13H,2,11H2,1H3,(H,21,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MTVWLASVMLIGRL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.15929460 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CN(C2=CC=CC=N2)C3=NC=NC4=C3NC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CN(C2=CC=CC=N2)C3=NC=NC4=C3NC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.15929460 25 0 0 0 0 0 0 0 1 -1