60167906 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 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 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 5 6 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 26 27 28 28 29 26 16 20 43 14 20 14 27 6 23 28 7 29 9 11 12 30 10 13 14 15 31 32 33 34 35 36 17 37 19 38 18 39 40 19 41 21 22 42 26 24 44 25 45 24 25 46 47 27 48 29 49 50 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 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 7.9128 7.9128 9.6448 10.5109 3.5827 3.4782 2.5 10.5109 11.3769 11.3769 10.5109 9.6448 12.2429 10.5109 12.2429 7.0468 13.109 6.1808 13.109 8.7788 6.1808 5.3147 4.4487 5.3147 4.4487 8.7788 9.6448 2.6691 2 11.0478 9.8909 10.5109 11.1309 9.9548 9.1079 9.3348 12.2429 12.2429 7.4453 6.6482 13.6459 13.6459 7.9128 6.7177 5.3147 5.3147 3.9118 9.6448 2.5402 1.3834 2.3512 0.3512 0.3512 1.8512 -1.1488 -2.1433 -2.3512 -1.1488 -0.6488 0.3512 -2.1488 -0.6488 -1.1488 0.8512 0.8512 0.8512 -0.6488 0.3512 0.3512 0.8512 -0.6488 0.8512 -0.6488 -1.1488 0.3512 1.8512 2.3512 -0.742 -1.4852 -1.4588 -2.1488 -2.7688 -2.1488 -0.1118 -0.3388 -1.1857 -1.7688 1.4712 1.3262 1.3262 -0.9588 0.6612 -0.2688 -0.9588 1.4712 -1.7688 0.6612 2.9712 -0.1356 -1.4204 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 10 13 15 17 18 18 20 21 22 23 23 26 28 14 20 14 27 6 28 7 29 10 13 15 17 19 19 21 22 26 24 25 24 25 27 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 498 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 00000371E07B81000000000000000000000000000001600000003C608000000000000001F400001D00180000000D08C11B0C3FF096C81000A2023667640082842D3192A019D8A03874988868E2C0D9D1942408688002C8C8271080C00E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-fluoro-2-(2-isopropylphenyl)-N-[[4-(triazol-1-yl)phenyl]methyl]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-[[4-(1-triazolyl)phenyl]methyl]-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>-[[4-(triazol-1-yl)phenyl]methyl]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-[[4-(triazol-1-yl)phenyl]methyl]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-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]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)-[4-(triazol-1-yl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21FN6/c1-15(2)18-5-3-4-6-19(18)21-25-14-20(23)22(27-21)24-13-16-7-9-17(10-8-16)29-12-11-26-28-29/h3-12,14-15H,13H2,1-2H3,(H,24,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NDHHDZADZPUMLV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18117286 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21FN6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=CC=C1C2=NC=C(C(=N2)NCC3=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)NCC3=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 2021.05.07 388.18117286 29 0 0 0 0 0 0 0 1 -1