60167891 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 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 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 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 26 27 27 28 29 29 30 31 31 31 13 14 44 11 14 11 22 28 30 6 8 9 32 7 10 11 12 33 34 35 36 37 38 16 39 17 40 15 41 42 18 20 21 17 43 45 22 26 23 24 25 23 46 24 47 48 49 50 27 28 51 52 53 29 54 55 30 56 31 57 58 59 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 8.9282 10.6603 11.5263 3.732 11.5263 12.3923 12.3923 11.5263 10.6603 13.2583 11.5263 13.2583 8.0622 9.7942 7.1962 14.1244 14.1244 9.7942 5.4641 7.1962 6.3301 10.6603 6.3301 5.4641 4.5981 8.9282 3.732 4.5981 2.866 2.866 2 12.0632 10.9063 11.5263 12.1463 10.9703 10.1233 10.3503 13.2583 13.2583 8.4607 7.6636 14.6613 8.9282 14.6613 7.7331 6.3301 10.6603 6.3301 4.9272 9.2382 8.3913 8.6182 3.732 5.135 2.3291 1.69 1.4631 2.31 0.5 0.5 2 -2.5 -1 -0.5 0.5 -2 -0.5 -1 1 1 1 1 0.5 -0.5 0.5 2 -0.5 -0.5 1 2.5 -1 0.5 -1 2.5 -0.5 -2 -1 -2 -2.5 -1.31 -2 -2.62 -2 0.0369 -0.19 -1.0369 -1.62 1.62 1.475 1.475 -0.81 -0.12 0.81 -0.81 1.62 3.12 -1.62 0.81 3.0369 2.81 1.9631 0.12 -2.31 -0.69 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 6 7 10 12 14 15 15 16 18 19 19 20 21 25 25 27 29 11 14 11 22 28 30 7 10 12 16 17 18 20 21 17 22 23 24 23 24 27 28 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 529 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000D08C11F043FB096C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-isopropylphenyl)-5-methyl-N-[[4-(6-methyl-3-pyridyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-<I>N</I>-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-N-[[4-(6-methylpyridin-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(6-methyl-3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28N4/c1-18(2)24-7-5-6-8-25(24)27-29-15-19(3)26(31-27)30-16-21-10-13-22(14-11-21)23-12-9-20(4)28-17-23/h5-15,17-18H,16H2,1-4H3,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OKTDDNGPJVMMAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.23139691 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(C=C1)C2=CC=C(C=C2)CNC3=NC(=NC=C3C)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(C=C1)C2=CC=C(C=C2)CNC3=NC(=NC=C3C)C4=CC=CC=C4C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.23139691 31 0 0 0 0 0 0 0 1 -1