5895336 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 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 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 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 23 25 25 26 26 27 28 28 28 29 29 29 15 8 9 12 4 16 24 40 22 23 24 25 24 26 10 15 11 13 11 14 16 17 30 18 31 32 33 34 19 35 18 36 37 20 21 22 38 23 39 41 42 27 28 27 29 43 44 45 46 47 48 49 2 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 -1 4 16 35 11 2 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 6.2712 5.6822 6.2712 5.2927 9.8746 4.9355 3.6464 6.6284 5.6822 7.212 6.6284 4.8161 4.8161 8.212 6.939 6.939 3.9501 3.9501 7.9176 8.2282 8.5854 9.2067 9.5639 4.6249 4.2677 2.9785 3.2892 4.5783 2 4.8161 4.8161 8.212 8.832 8.212 7.5457 3.4132 3.4132 7.8142 8.3928 5.1001 9.3993 9.978 2.8751 5.1677 4.771 3.989 1.8721 1.3933 2.1279 -3.7819 -1.7824 1.2172 1.011 -3.6563 2.7058 1.549 -2.0871 -0.7824 -1.2824 -0.4777 -2.2824 -0.2824 -1.2824 -3.0376 0.4729 -1.7824 -0.7824 -3.2439 -4.1944 -2.4996 -4.4006 -2.7058 1.7552 3.4501 2.2933 3.2439 4.4006 2.0871 -2.9024 0.3376 -1.9024 -1.2824 -0.6624 0.6007 -2.0924 -0.4724 -4.6558 -1.9102 0.4216 -4.9899 -2.2443 3.7053 4.208 4.9899 4.5932 2.6938 1.9593 1.4804 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 5 5 6 6 7 7 8 9 9 10 12 13 17 19 19 20 21 25 26 8 9 12 22 23 24 25 24 26 10 11 13 11 17 18 18 20 21 22 23 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 582 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 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 00000371E07BA0000000000000000000000000000001600000002C58B000000000005801FE00001E00180000000C0CC19E043FD0B76E1800A803B47764009280293702A00DD821B864D88828F2C0DDF1842508688802C8C9A71C89C09E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-methyl-indolizin-3-yl]-(4-pyridyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)hydrazinylidene]methyl]-2-methyl-3-indolizinyl]-pyridin-4-ylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(<I>Z</I>)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylindolizin-3-yl]-pyridin-4-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylindolizin-3-yl]-pyridin-4-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methyl-indolizin-3-yl]-pyridin-4-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-methyl-indolizin-3-yl]-(4-pyridyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N6O/c1-14-12-15(2)26-22(25-14)27-24-13-18-16(3)20(28-11-5-4-6-19(18)28)21(29)17-7-9-23-10-8-17/h4-13H,1-3H3,(H,25,26,27)/b24-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RAZOILIBCXISBP-CFRMEGHHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.16985928 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC(=N1)NN=CC2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=NC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC(=N1)N/N=C\C2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=NC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.16985928 29 0 0 0 1 1 0 0 1 -1