59023033 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 51 52 53 54 8 8 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 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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 29 30 30 31 31 32 32 33 33 27 28 34 54 10 11 14 12 16 37 12 15 11 17 23 27 47 28 29 49 13 15 12 19 20 17 35 36 21 22 38 24 25 27 28 39 29 40 24 41 25 42 26 43 44 45 46 30 31 48 32 50 33 51 34 52 34 53 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 51 52 53 54 2.866 5.4641 2.866 8.0622 7.1962 6.3301 9.0084 3.732 7.1962 7.1962 8.0622 7.1962 7.1962 9.0084 6.3301 6.3301 9.592 4.5981 6.3301 8.0622 6.3301 5.4641 2.866 5.4641 4.5981 2.866 3.732 6.3301 8.0622 2 3.732 2 3.732 2.866 9.201 5.7932 7.7331 10.212 5.7932 8.5991 6.8671 5.4641 2.654 2.2554 5.4641 4.0611 4.269 8.5991 7.1962 1.4631 4.269 1.4631 4.269 2.3291 -0.905 6.595 -6.905 3.095 0.595 2.095 1.7903 -2.405 6.595 3.595 2.095 1.595 4.595 3.3997 3.095 0.095 2.595 -0.905 5.095 5.095 -0.905 0.595 -2.905 -1.405 0.095 -3.905 -1.405 6.095 6.095 -4.405 -4.405 -5.405 -5.405 -5.905 3.989 3.405 0.285 2.595 4.785 4.785 -1.215 1.215 -2.3224 -3.0127 -2.025 0.405 -2.715 6.405 7.215 -4.095 -4.095 -5.715 -5.715 -7.215 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 4 4 4 6 6 7 7 9 9 10 11 13 13 14 16 16 18 18 19 20 21 22 26 26 30 31 32 33 10 11 14 12 15 11 17 28 29 15 12 19 20 17 21 22 24 25 28 29 24 25 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 801 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C608100000000005801F400001E00100800000C0CC19F043DF69FCC1A00A8033777740082802D3532A009D8813E7CD8886E72C29D939471086CD613C8D9A798D9029E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-hydroxyphenyl)methyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-hydroxyphenyl)methyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)-8-imidazo[1,2-a]pyrazinyl]amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(4-hydroxyphenyl)methyl]-4-[[5-(2-oxo-1<I>H</I>-pyridin-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-hydroxyphenyl)methyl]-4-[[5-(2-oxo-1H-pyridin-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-hydroxyphenyl)methyl]-4-[[5-(2-oxidanylidene-1H-pyridin-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-hydroxybenzyl)-4-[[5-(2-keto-1H-pyridin-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H20N6O3/c32-20-7-1-16(2-8-20)14-29-25(34)17-3-5-19(6-4-17)30-23-24-27-11-12-31(24)21(15-28-23)18-9-10-26-22(33)13-18/h1-13,15,32H,14H2,(H,26,33)(H,28,30)(H,29,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DCLRZUBGWHIRNW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.15968852 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H20N6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CNC(=O)C2=CC=C(C=C2)NC3=NC=C(N4C3=NC=C4)C5=CC(=O)NC=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CNC(=O)C2=CC=C(C=C2)NC3=NC=C(N4C3=NC=C4)C5=CC(=O)NC=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.15968852 34 0 0 0 0 0 0 0 1 -1