60167851 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 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 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 13 14 14 15 15 16 16 16 17 18 20 20 20 21 21 21 22 23 23 24 24 25 25 26 27 27 28 29 29 30 31 31 32 22 6 12 39 12 19 19 26 30 32 7 8 9 10 11 33 34 35 36 37 38 17 40 18 41 22 14 20 21 42 15 23 19 24 17 18 25 43 44 45 46 47 48 49 50 26 27 51 28 52 29 30 53 28 54 55 31 56 57 32 58 59 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 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 54 55 56 57 58 59 3 3 4.732 5.5981 2.134 3 3 2 4 2.134 3.866 3.866 5.5981 6.4641 6.4641 3 2.134 3.866 5.5981 5.5981 4.732 3.866 7.3301 7.3301 3 4.732 8.1962 8.1962 3.866 2.134 3.866 3 2 1.38 2 4 4.62 4 2.4631 1.597 4.403 5.5981 1.597 4.403 4.9781 5.5981 6.2181 5.042 4.1951 4.422 7.3301 7.3301 4.732 8.7331 8.7331 4.403 1.597 4.403 3 4.5 2.5 2.5 4 -4 1.5 0.5 1.5 1.5 0 -0 3 1 1.5 2.5 -1.5 -1 -1 3 0 1.5 4 1 3 -2.5 4.5 1.5 2.5 -3 -3 -4 -4.5 2.12 1.5 0.88 0.88 1.5 2.12 2.81 0.31 0.31 1.62 -1.31 -1.31 0 -0.62 0 2.0369 1.81 0.9631 0.38 3.62 5.12 1.19 2.81 -2.69 -2.69 -4.31 -5.12 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 10 11 12 14 14 15 16 16 22 23 24 25 25 27 29 31 12 19 19 26 30 32 10 11 17 18 22 15 23 24 17 18 26 27 28 29 30 28 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 574 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B81000000000000000000000000000000000000003C788100000000000001F400001D00100000000D88C11B0C3FB096C81000A002326764008280293102A009D8203864988828E2C0D9D1842408689002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-isopropylphenyl)-N-[1-methyl-1-[4-(3-pyridyl)phenyl]ethyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-propan-2-ylphenyl)-N-[2-[4-(3-pyridinyl)phenyl]propan-2-yl]-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-propan-2-ylphenyl)-<I>N</I>-[2-(4-pyridin-3-ylphenyl)propan-2-yl]pyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoro-2-(2-propan-2-ylphenyl)-N-[2-(4-pyridin-3-ylphenyl)propan-2-yl]pyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-fluoranyl-2-(2-propan-2-ylphenyl)-N-[2-(4-pyridin-3-ylphenyl)propan-2-yl]pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5-fluoro-2-o-cumenyl-pyrimidin-4-yl)-[1-methyl-1-[4-(3-pyridyl)phenyl]ethyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H27FN4/c1-18(2)22-9-5-6-10-23(22)25-30-17-24(28)26(31-25)32-27(3,4)21-13-11-19(12-14-21)20-8-7-15-29-16-20/h5-18H,1-4H3,(H,30,31,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JWYFABAOKDNNSW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.22197504 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H27FN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NC(C)(C)C3=CC=C(C=C3)C4=CN=CC=C4)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NC(C)(C)C3=CC=C(C=C3)C4=CN=CC=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.22197504 32 0 0 0 0 0 0 0 1 -1