69378581 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 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 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 16 16 17 18 19 19 19 20 20 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 9 44 10 15 33 14 18 19 14 15 18 21 15 24 21 25 9 10 11 13 31 12 16 32 17 34 35 36 37 20 17 38 39 22 40 41 42 24 43 23 25 45 26 27 46 47 28 48 29 49 30 50 30 51 52 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 1 13 8 31 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 50 51 52 13.2583 10.6603 7.1962 8.9282 5.4641 9.7942 4.5981 12.3923 12.3923 11.5263 13.2583 11.5263 11.5263 8.0622 9.7942 13.2583 12.3923 6.3301 7.1962 8.0622 4.5981 6.3301 3.732 8.9282 5.4641 3.732 2.866 2.866 2 2 12.3923 13.7953 10.6603 10.9893 11.2163 10.9893 11.8363 13.7953 12.3923 6.5762 7.1962 7.8162 7.5252 13.2583 6.8671 8.9282 5.4641 4.269 2.866 2.866 1.4631 1.4631 -1.44 0.06 0.06 0.06 0.06 1.56 1.56 0.06 -0.94 0.56 0.56 1.56 -1.44 0.56 0.56 1.56 2.06 0.56 -0.94 1.56 0.56 1.56 0.06 2.06 2.06 -0.94 0.56 -1.44 0.06 -0.94 -1.56 0.25 -0.56 1.87 -0.9031 -1.75 -1.9769 1.87 2.68 -0.94 -1.56 -0.94 1.87 -2.06 1.87 2.68 2.68 -1.25 1.18 -2.06 0.37 -1.25 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 8 8 9 10 11 12 14 16 18 20 22 23 23 26 27 28 29 14 15 18 21 15 24 21 25 10 11 1 12 16 17 20 17 22 24 25 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 516 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BA0000000000000000000000000000000000000003C788100000000000001F400001E00100800000C1CE19B063FF097C81200A002366764008280293102A009D820386C98883EE2C0D9D18474086ED003C8D82790C0A00E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-1-[2-[[4-[methyl-(2-phenyl-4-pyrimidinyl)amino]-2-pyrimidinyl]amino]phenyl]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-1-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N6O/c1-16(30)18-10-6-7-11-19(18)26-23-25-15-13-21(28-23)29(2)20-12-14-24-22(27-20)17-8-4-3-5-9-17/h3-16,30H,1-2H3,(H,25,26,28)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JXBQDCUNHBPAOF-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.18550935 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N6O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1NC2=NC=CC(=N2)N(C)C3=NC(=NC=C3)C4=CC=CC=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C1=CC=CC=C1NC2=NC=CC(=N2)N(C)C3=NC(=NC=C3)C4=CC=CC=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.18550935 30 1 1 0 0 0 0 0 1 -1