67976517 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 55 56 57 58 59 60 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 20 21 21 23 23 23 24 25 25 25 26 26 27 27 27 28 28 28 29 30 30 31 31 32 32 33 18 29 60 17 19 21 18 44 45 19 20 22 23 49 22 24 9 10 11 34 10 35 36 37 38 12 13 15 18 14 39 16 17 16 40 41 20 22 42 24 43 25 46 47 26 27 28 48 29 30 50 51 52 53 54 55 31 32 56 33 57 33 58 59 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 55 56 57 58 59 60 9.4975 4.5981 6.3301 7.8512 7.2764 5.4641 4.5981 9.8547 10.8052 10.599 8.8762 8.2083 8.5655 7.587 7.2298 6.9192 7.2764 8.519 6.3301 7.86 5.4641 5.4641 4.5981 4.5981 4.5981 3.732 3.732 5.4641 3.732 2.866 2.866 2 2 9.5742 10.7179 11.4249 11.1742 10.2713 8.9796 6.8158 6.3125 8.48 5.4641 8.0438 7.2445 4.386 3.9875 4.5981 6.001 3.422 3.1951 4.042 5.1541 6.001 5.7741 2.866 2.866 1.4631 1.4631 4.5981 3.8428 1.5298 -0.4702 4.3809 -1.775 -2.9702 -1.4702 2.148 1.8373 2.8158 1.9418 2.6861 0.9913 0.785 2.4799 1.5293 -0.1655 3.6366 -1.4702 -0.9702 0.0298 -1.9702 -3.4702 -0.4702 -4.4702 0.0298 -4.9702 -4.9702 1.0298 -0.4702 1.5298 0.0298 1.0298 2.7009 1.2235 1.8579 3.0471 3.3422 0.5298 2.9413 1.4015 -0.9702 0.6498 4.9702 4.253 -2.8876 -3.5779 -5.0902 -3.2802 -4.4333 -5.2802 -5.5072 -5.5072 -5.2802 -4.4333 -1.0902 2.1498 -0.2802 1.3398 2.1498 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 5 5 7 7 11 11 12 13 14 15 17 19 21 26 26 29 30 31 32 17 19 21 19 20 22 24 12 13 15 14 16 16 20 22 24 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 686 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000018000001600000003C608000000000005801F400001E00100800000D0CC19F043FB69FCC1A00A8033777740082802D3532A009D8A13E7CD8886EF2C29D139471086ED013C8D9A7B8C8E08EC0000200001800008000040000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(isobutylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(2-methylpropylamino)-3-imidazo[1,2-a]pyrazinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclopropyl-4-[6-(2-hydroxyphenyl)-8-(isobutylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27N5O2/c1-15(2)12-28-25-26-29-13-22(17-9-10-18(24(27)33)20(11-17)16-7-8-16)31(26)14-21(30-25)19-5-3-4-6-23(19)32/h3-6,9-11,13-16,32H,7-8,12H2,1-2H3,(H2,27,33)(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RQLXSWDXEVHKOE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.21647512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CNC1=NC(=CN2C1=NC=C2C3=CC(=C(C=C3)C(=O)N)C4CC4)C5=CC=CC=C5O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CNC1=NC(=CN2C1=NC=C2C3=CC(=C(C=C3)C(=O)N)C4CC4)C5=CC=CC=C5O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.21647512 33 0 0 0 0 0 0 0 1 -1