24863116 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 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 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 7 41 8 12 33 12 19 18 19 21 28 23 27 8 9 30 31 32 10 11 13 14 15 34 16 17 35 36 37 38 17 39 18 40 42 20 21 22 23 24 25 43 44 26 45 27 46 29 47 48 29 49 50 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 7 1 8 9 30 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 43 44 45 46 47 48 49 50 5.4641 5.4641 6.3301 5.4641 7.1962 2.866 6.3301 6.3301 7.1962 8.0622 7.1962 5.4641 8.9282 8.0622 8.0622 4.5981 8.9282 4.5981 6.3301 3.732 7.1962 2.866 3.732 8.0622 2 8.9282 2 8.0622 8.9282 5.7932 6.5422 6.9407 4.9272 6.6592 9.4651 7.4422 8.0622 8.6822 8.0622 4.0611 5.4641 9.4651 2.866 4.269 8.0622 1.4631 9.4651 1.4631 8.0622 9.4651 2.5 0.5 -1 -2.5 -3.5 -4 2 1 2.5 2 3.5 -0.5 2.5 1 4 -1 3.5 -2 -2 -2.5 -2.5 -2 -3.5 -2 -2.5 -2.5 -3.5 -4 -3.5 1.69 0.4174 1.1077 0.81 3.81 2.19 1 0.38 1 4.62 -0.69 3.12 3.81 -1.38 -3.81 -1.38 -2.19 -2.19 -3.81 -4.62 -3.81 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 9 9 10 11 12 13 15 16 20 20 21 22 24 25 26 28 12 19 18 19 21 28 23 27 1 10 11 13 15 16 17 17 18 22 23 24 25 26 27 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 492 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C58B100000000000001FC00001E00100800000C1CE19F063FB096C81200A003366764008280293102A009D8A0386C988A7EE2C0D9D19474086CD003D8D82790C0A00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(o-tolyl)-2-[[2-(2-pyridyl)-6-(3-pyridyl)pyrimidin-4-yl]amino]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methylphenyl)-2-[[2-(2-pyridinyl)-6-(3-pyridinyl)-4-pyrimidinyl]amino]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methylphenyl)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methylphenyl)-2-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methylphenyl)-2-[(2-pyridin-2-yl-6-pyridin-3-yl-pyrimidin-4-yl)amino]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(o-tolyl)-2-[[2-(2-pyridyl)-6-(3-pyridyl)pyrimidin-4-yl]amino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N5O/c1-16-7-2-3-9-18(16)21(29)15-26-22-13-20(17-8-6-11-24-14-17)27-23(28-22)19-10-4-5-12-25-19/h2-14,21,29H,15H2,1H3,(H,26,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GGYIIBZZCRXTDS-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 2021.05.07 383.17461031 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C(CNC2=NC(=NC(=C2)C3=CN=CC=C3)C4=CC=CC=N4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C(CNC2=NC(=NC(=C2)C3=CN=CC=C3)C4=CC=CC=N4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.17461031 29 1 0 1 0 0 0 0 1 -1