60167826 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 9 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 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 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 18 19 19 19 20 20 21 21 22 23 24 25 25 26 27 27 28 29 29 30 24 15 18 44 12 18 12 26 28 30 7 9 10 31 8 11 12 13 32 33 34 35 36 37 14 38 17 39 17 42 16 40 41 20 21 43 24 22 23 25 22 45 23 46 47 48 26 27 28 49 29 50 51 30 52 53 1 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 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 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 8.0622 8.0622 9.7942 10.6603 2.866 10.6603 11.5263 11.5263 10.6603 9.7942 12.3923 10.6603 12.3923 13.2583 7.1962 6.3301 13.2583 8.9282 4.5981 5.4641 6.3301 4.5981 5.4641 8.9282 3.732 9.7942 2.866 3.732 2 2 11.1972 10.0403 10.6603 11.2803 10.1042 9.2573 9.4842 12.3923 12.3923 7.5947 6.7976 13.7953 13.7953 8.0622 5.4641 6.8671 4.0611 5.4641 9.7942 2.866 4.269 1.4631 1.4631 2.5 0.5 0.5 2 -2.5 -1 -0.5 0.5 -2 -0.5 -1 1 1 -0.5 1 0.5 0.5 1 -0.5 1 -0.5 0.5 -1 2 -1 2.5 -0.5 -2 -1 -2 -1.31 -2 -2.62 -2 0.0369 -0.19 -1.0369 -1.62 1.62 1.475 1.475 -0.81 0.81 -0.12 1.62 -0.81 0.81 -1.62 3.12 0.12 -2.31 -0.69 -2.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 7 7 8 11 13 14 16 16 18 19 19 20 21 24 25 25 27 29 12 18 12 26 28 30 8 11 13 14 17 17 20 21 24 22 23 22 23 26 27 28 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 507 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81000000000000000000000000000000000000003C788100000000000001F400001D00100000000D00C11B0C3FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(2-isopropylphenyl)-N-[[4-(3-pyridyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(2-propan-2-ylphenyl)-N-[[4-(3-pyridinyl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(2-propan-2-ylphenyl)-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoro-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-fluoranyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-fluoro-2-o-cumenyl-pyrimidin-4-yl)-[4-(3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H23FN4/c1-17(2)21-7-3-4-8-22(21)24-29-16-23(26)25(30-24)28-14-18-9-11-19(12-10-18)20-6-5-13-27-15-20/h3-13,15-17H,14H2,1-2H3,(H,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WJOIKYCRIINXLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.19067491 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H23FN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=CC=C(C=C3)C4=CN=CC=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.19067491 30 0 0 0 0 0 0 0 1 -1