60167924 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 9 7 7 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 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 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 24 25 25 26 26 27 28 28 29 30 30 31 24 8 14 38 14 21 6 20 30 21 27 7 31 9 10 11 12 13 32 33 34 35 36 37 18 39 19 40 24 16 22 23 41 17 25 21 26 20 42 20 43 44 45 46 47 48 49 27 28 50 29 51 52 29 53 54 31 55 56 1 1 1 1 2 1 1 1 1 2 1 2 1 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 2 1 1 1 1 1 2 1 1 2 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 3 3 4.732 3 5.5981 2.191 2.5 3 3 2 4 3.866 2.134 3.866 5.5981 6.4641 6.4641 3.866 2.134 3 5.5981 5.5981 4.732 3.866 7.3301 7.3301 4.732 8.1962 8.1962 3.809 3.5 2 1.38 2 4 4.62 4 2.4631 4.403 1.597 5.5981 4.403 1.597 4.9781 5.5981 6.2181 5.042 4.1951 4.422 7.3301 7.3301 4.732 8.7331 8.7331 4.3987 3.8644 4.2694 2.2694 2.2694 -2.7306 3.7694 -3.3184 -4.2694 1.2694 0.2694 1.2694 1.2694 -0.2306 -0.2306 2.7694 0.7694 1.2694 2.2694 -1.2306 -1.2306 -1.7306 2.7694 -0.2306 1.2694 3.7694 0.7694 2.7694 4.2694 1.2694 2.2694 -3.3184 -4.2694 1.8894 1.2694 0.6494 0.6494 1.2694 1.8894 2.5794 0.0794 0.0794 1.3894 -1.5406 -1.5406 -0.2306 -0.8506 -0.2306 1.8064 1.5794 0.7325 0.1494 3.3894 4.8894 0.9594 2.5794 -3.1268 -4.771 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 6 7 9 9 12 13 14 16 16 17 18 19 24 25 26 28 30 14 21 6 30 21 27 7 31 12 13 18 19 24 17 25 26 20 20 27 28 29 29 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B81000000000000000000000000000001600000003C608000000000000001F400001D00180000000D88C11B0C3FF096C81000A2023667640082842D3192A019D8203874988868E2C0D9D1942408689002C8C8271080C00E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-(2-isopropylphenyl)-N-[1-methyl-1-[4-(triazol-1-yl)phenyl]ethyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-(2-propan-2-ylphenyl)-N-[2-[4-(1-triazolyl)phenyl]propan-2-yl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-(2-propan-2-ylphenyl)-<I>N</I>-[2-[4-(triazol-1-yl)phenyl]propan-2-yl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-(2-propan-2-ylphenyl)-N-[2-[4-(triazol-1-yl)phenyl]propan-2-yl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoranyl-2-(2-propan-2-ylphenyl)-N-[2-[4-(1,2,3-triazol-1-yl)phenyl]propan-2-yl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-fluoro-2-o-cumenyl-pyrimidin-4-yl)-[1-methyl-1-[4-(triazol-1-yl)phenyl]ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25FN6/c1-16(2)19-7-5-6-8-20(19)22-26-15-21(25)23(28-22)29-24(3,4)17-9-11-18(12-10-17)31-14-13-27-30-31/h5-16H,1-4H3,(H,26,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VHRGTOQBRIOGJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.21247299 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25FN6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NC(C)(C)C3=CC=C(C=C3)N4C=CN=N4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NC(C)(C)C3=CC=C(C=C3)N4C=CN=N4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.21247299 31 0 0 0 0 0 0 0 1 -1