69499351 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 61 62 63 16 8 7 7 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 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 20 21 21 21 22 22 22 23 23 24 25 26 26 28 29 29 30 30 30 31 32 33 33 34 10 32 35 12 15 16 13 14 18 7 19 57 18 27 24 27 29 59 27 28 35 63 12 13 36 37 38 39 40 41 17 20 21 42 43 22 44 45 19 24 26 23 25 46 47 48 49 50 51 52 25 53 54 55 28 56 58 31 33 31 32 35 60 34 34 61 62 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 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 61 62 63 9.8744 10.1851 7.1962 4.5981 3.0752 5.4641 4.064 6.3301 4.5981 10.458 6.3301 7.1962 5.4641 3.732 8.0622 6.3301 3.732 4.5981 2.866 2.866 8.0622 6.3301 2 4.4691 2 3.732 5.4641 3.732 7.1962 8.9282 8.0622 8.9282 7.1962 8.0622 9.8744 6.7287 5.9316 7.8067 7.4082 5.0656 5.8626 8.6728 8.2742 6.1181 5.7196 2.866 7.4422 8.0622 8.6822 5.7101 6.3301 6.9501 1.4631 5.0757 1.4631 3.1951 2.6612 3.1951 6.3301 8.0622 6.6592 8.0622 11.078 1.0343 3.5943 -1.661 -0.161 -3.1328 1.339 -3.2359 2.839 2.839 1.839 -0.161 -0.661 -0.661 -0.661 -2.161 -2.161 -1.661 0.839 -2.161 -0.161 -3.161 -3.161 -1.661 -2.3281 -0.661 1.339 2.339 2.339 2.339 2.339 2.839 1.339 1.339 0.839 2.6438 0.314 0.314 -0.7686 -0.0784 -1.1359 -1.1359 -2.2686 -1.5784 -1.5784 -2.2686 0.459 -3.161 -3.781 -3.161 -3.161 -3.781 -3.161 -1.971 -2.2002 -0.351 1.029 -3.5943 2.649 3.459 3.459 1.029 0.219 1.839 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 1 1 5 5 6 6 7 9 9 10 14 14 17 17 18 19 20 23 26 29 29 30 30 30 32 33 10 32 7 19 18 27 24 27 28 35 17 20 19 24 26 23 25 25 28 31 33 31 32 35 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BE000400000000000000000000000000162C000003C608000000000005801FC00001E04184000000C08C1DE043FF1F7EB1000AA03377774009284393582A019F9393864D88828F2C0DDD184A508689802C8C9A71C88008E000400400406000000080080080C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]-2-pyrimidinyl]amino]-1,2-benzothiazol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[3-(diethylamino)propyl-(1<I>H</I>-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28N8OS/c1-3-32(4-2)13-6-14-33(21-8-5-7-20-19(21)16-27-30-20)23-11-12-26-25(29-23)28-17-9-10-22-18(15-17)24(34)31-35-22/h5,7-12,15-16H,3-4,6,13-14H2,1-2H3,(H,27,30)(H,31,34)(H,26,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FWVFUFFBPDDDNZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.21067872 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28N8OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCCN(C1=NC(=NC=C1)NC2=CC3=C(C=C2)SNC3=O)C4=CC=CC5=C4C=NN5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCCN(C1=NC(=NC=C1)NC2=CC3=C(C=C2)SNC3=O)C4=CC=CC5=C4C=NN5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.21067872 35 0 0 0 0 0 0 0 1 -1