70963259 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 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 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 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 7 33 8 10 29 16 24 25 10 23 13 23 16 21 8 9 26 27 28 11 12 15 17 30 18 31 14 15 19 21 32 20 22 34 22 35 20 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 26 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 2.5369 4.269 6.001 6.001 6.8671 5.135 3.403 4.269 3.403 5.135 4.269 2.5369 6.001 6.001 5.135 6.001 4.269 2.5369 6.8671 6.8671 5.135 3.403 6.8671 6.8671 5.135 3.403 4.481 4.8796 3.732 4.8059 2 4.5981 2 4.8059 2 7.404 7.404 4.5981 3.403 7.404 7.1771 7.404 6.5571 5.445 4.5981 4.825 -2 -1 5 -1 0.5 3.5 -2.5 -2 -3.5 -0.5 -4 -4 1 2 0.5 4 -5 -5 2.5 3.5 2.5 -5.5 -0.5 5.5 5.5 -1.88 -2.5826 -1.8923 -0.69 -3.69 -3.69 0.81 -2.31 -5.31 -5.31 2.19 3.81 2.19 -6.12 -0.81 4.9631 5.81 6.0369 6.0369 5.81 4.9631 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 9 9 10 11 12 13 14 14 16 17 18 19 10 23 13 23 16 21 1 11 12 15 17 18 15 19 21 20 22 22 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 388 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 00000371E07BA0000000000000000000000000000000000000003C588000000000000001F000001E00100800000C1CE19E063FB097C81200A003366764008280293102A009D8A0386C988A3EE2C0D9D18474086CD003D8D82790C0A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[6-[6-(dimethylamino)-3-pyridyl]pyrimidin-4-yl]amino]-1-phenyl-ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[6-[6-(dimethylamino)-3-pyridinyl]-4-pyrimidinyl]amino]-1-phenylethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin-4-yl]amino]-1-phenylethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin-4-yl]amino]-1-phenylethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[6-[6-(dimethylamino)pyridin-3-yl]pyrimidin-4-yl]amino]-1-phenyl-ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[6-[6-(dimethylamino)-3-pyridyl]pyrimidin-4-yl]amino]-1-phenyl-ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N5O/c1-24(2)19-9-8-15(11-21-19)16-10-18(23-13-22-16)20-12-17(25)14-6-4-3-5-7-14/h3-11,13,17,25H,12H2,1-2H3,(H,20,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FWPWFAHUOAJOHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.17461031 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC=C(C=C1)C2=CC(=NC=N2)NCC(C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC=C(C=C1)C2=CC(=NC=N2)NCC(C3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.17461031 25 1 0 1 0 0 0 0 1 -1