60167840 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 60 61 62 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 11 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 27 27 27 28 28 29 30 30 31 32 32 32 5 10 35 10 12 12 25 29 31 8 11 33 7 13 14 34 9 15 16 17 12 19 18 36 37 38 39 40 41 42 43 44 23 45 21 46 22 47 25 27 24 48 21 22 26 49 50 24 51 52 53 28 29 54 55 56 30 57 58 31 59 32 60 61 62 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 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 5 1 8 11 33 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 60 61 62 8.9282 10.6603 11.5263 3.732 8.0622 11.5263 12.3923 7.1962 12.3923 9.7942 8.0622 11.5263 11.5263 10.6603 13.2583 7.1962 6.3301 9.7942 13.2583 5.4641 6.3301 5.4641 14.1244 14.1244 10.6603 4.5981 8.9282 3.732 4.5981 2.866 2.866 2 8.0622 12.0632 8.9282 8.6822 8.0622 7.4422 10.9063 11.5263 12.1463 10.9703 10.1233 10.3503 13.2583 7.7331 6.3301 13.2583 6.3301 4.9272 14.6613 14.6613 10.6603 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 -1 -0.5 0.5 0.5 1 2 1 -2 -0.5 -1 -0.5 1 2 1 -0.5 -1 0.5 -0.5 0.5 2.5 -1 2.5 -0.5 -2 -1 -2 -2.5 0.38 -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 -1.9631 -2.81 -3.0369 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 26 26 28 30 10 12 12 25 29 31 11 9 15 16 17 19 18 23 21 22 25 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 2021.05.07 558 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 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00100000000D28C11F043FB096C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-isopropylphenyl)-5-methyl-N-[1-[4-(6-methyl-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-N-[1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]-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>-[1-[4-(6-methylpyridin-3-yl)phenyl]ethyl]-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-[1-[4-(6-methylpyridin-3-yl)phenyl]ethyl]-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-[1-[4-(6-methylpyridin-3-yl)phenyl]ethyl]-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)-[1-[4-(6-methyl-3-pyridyl)phenyl]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H30N4/c1-18(2)25-8-6-7-9-26(25)28-30-16-19(3)27(32-28)31-21(5)22-12-14-23(15-13-22)24-11-10-20(4)29-17-24/h6-18,21H,1-5H3,(H,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FOFTUNOXLMTDLT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.24704697 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H30N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC=C(C=C1)C2=CC=C(C=C2)C(C)NC3=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)C(C)NC3=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 2021.05.07 422.24704697 32 1 0 1 0 0 0 0 1 -1