53239944 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 8 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 2 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 10 11 11 12 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 22 23 23 24 24 25 26 16 22 10 12 28 9 19 13 19 6 13 34 20 25 26 9 11 12 10 13 14 15 27 16 29 17 30 18 18 31 32 33 21 35 23 24 36 37 38 25 39 26 40 41 42 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 6 -1 5 20 21 35 3 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 9.8547 7.2764 5.4641 4.5981 5.4641 4.5981 2 7.2764 6.3301 6.3301 7.587 7.86 5.4641 8.5655 6.9192 8.8762 7.2298 8.2083 4.5981 4.5981 3.732 10.1653 2.866 3.732 2 2.866 8.48 7.469 8.9796 6.3125 6.8158 8.4009 4.0611 6.001 5.135 10.7547 10.358 9.576 2.866 4.269 1.4631 2.866 3.8338 -0.0891 1.7156 0.2156 -1.2844 -1.7844 -4.2844 1.5204 1.2156 0.2156 2.4709 0.7156 -0.2844 2.6771 3.2152 3.6276 4.1657 4.3719 1.2156 -2.7844 -3.2844 4.7844 -2.7844 -4.2844 -3.2844 -4.7844 0.7156 -0.6784 2.2156 3.0873 4.6272 4.9612 1.5256 -1.5944 -3.0944 4.5918 5.3737 4.977 -2.1644 -4.5944 -2.9744 -5.4044 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 7 7 8 8 9 10 11 11 14 15 16 17 21 21 23 24 10 12 9 19 13 19 20 25 26 9 12 10 13 14 15 16 17 18 18 23 24 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07BA0000000000000000000000000000001600000003C588000000000005801FE00001E00180000000C0CC19E063FF6B6EB9400A00336676400928C2D3132A01DD9A03E7C988C6EE2C4F9DB9434286CC813C8E82790D0F30E80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-methoxyphenyl)-N-(4-pyridylmethyleneamino)-5H-pyrrolo[3,2-d]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-pyrrolo[3,2-d]pyrimidin-4-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-methoxyphenyl)-<I>N</I>-(pyridin-4-ylmethylideneamino)-5<I>H</I>-pyrrolo[3,2-d]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-pyrrolo[3,2-d]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(3-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)-5H-pyrrolo[3,2-d]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-(3-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-(4-pyridylmethyleneamino)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N6O/c1-26-15-4-2-3-14(9-15)16-11-21-18-17(16)22-12-23-19(18)25-24-10-13-5-7-20-8-6-13/h2-12,21H,1H3,(H,22,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMOZGQKWFWKZJV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.13855916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=CNC3=C2N=CN=C3NN=CC4=CC=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=CNC3=C2N=CN=C3NN=CC4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.13855916 26 0 0 0 1 0 1 0 1 -1