60167863 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 6 6 6 6 7 7 8 8 9 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 25 26 26 26 27 27 28 28 29 30 30 31 5 10 34 10 11 11 25 29 31 8 12 32 7 13 14 33 9 15 17 18 11 19 16 35 36 37 38 39 40 41 42 43 23 44 25 26 21 45 22 46 24 47 21 22 27 48 49 24 50 51 52 53 54 55 28 29 30 56 57 31 58 59 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 5 1 8 12 32 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 51 52 53 54 55 56 57 58 59 8.0622 9.7942 10.6603 2.866 7.1962 10.6603 11.5263 6.3301 11.5263 8.9282 10.6603 7.1962 10.6603 9.7942 12.3923 8.9282 6.3301 5.4641 12.3923 4.5981 5.4641 4.5981 13.2583 13.2583 9.7942 8.0622 3.732 2.866 3.732 2 2 7.7331 11.1972 8.0622 7.8162 7.1962 6.5762 10.0403 10.6603 11.2803 10.1042 9.2573 9.4842 12.3923 6.8671 5.4641 12.3923 5.4641 4.0611 13.7953 13.7953 9.7942 8.3722 7.5252 7.7522 2.866 4.269 1.4631 1.4631 0.5 0.5 2 -2.5 1 -1 -0.5 0.5 0.5 1 1 2 -2 -0.5 -1 2 -0.5 1 1 -0.5 -1 0.5 -0.5 0.5 2.5 2.5 -1 -0.5 -2 -1 -2 1.31 -1.31 -0.12 2 2.62 2 -2 -2.62 -2 0.0369 -0.19 -1.0369 -1.62 -0.81 1.62 1.62 -1.62 0.81 -0.81 0.81 3.12 3.0369 2.81 1.9631 0.12 -2.31 -0.69 -2.31 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 7 7 8 8 9 10 15 16 17 18 19 20 20 23 27 27 28 30 10 11 11 25 29 31 12 9 15 17 18 19 16 23 25 21 22 24 21 22 24 28 29 30 31 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 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000D28C11B043FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-isopropylphenyl)-5-methyl-N-[1-[4-(3-pyridyl)phenyl]ethyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[1-[4-(3-pyridinyl)phenyl]ethyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-<I>N</I>-[1-(4-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[1-(4-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[1-(4-pyridin-3-ylphenyl)ethyl]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)-[1-[4-(3-pyridyl)phenyl]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28N4/c1-18(2)24-9-5-6-10-25(24)27-29-16-19(3)26(31-27)30-20(4)21-11-13-22(14-12-21)23-8-7-15-28-17-23/h5-18,20H,1-4H3,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RNKNMDXUBJOYEL-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=CN=C(N=C1NC(C)C2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NC(C)C2=CC=C(C=C2)C3=CN=CC=C3)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 1 0 1 0 0 0 0 1 -1