51030643 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 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 22 22 22 23 24 25 26 26 28 28 29 30 31 31 32 32 33 34 27 27 27 13 20 37 12 21 13 21 25 32 29 34 30 34 11 12 13 14 15 16 18 19 17 35 17 36 38 23 41 24 42 25 39 40 26 23 24 27 43 44 28 29 30 31 45 46 47 33 48 33 49 50 51 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 2 2.3817 3.7434 7.0916 6.5915 7.4575 9.5915 9.1896 10.0556 5.7255 4.8315 5.7255 6.5915 4.3416 3.9254 4.8315 3.9254 3.3416 4.8515 8.0915 7.4575 3.3616 2.8517 4.3616 8.5915 8.3235 2.8717 8.0916 8.3235 9.1896 8.5916 10.0915 9.5915 10.0556 3.3897 4.8387 6.7815 3.3897 8.6741 7.9838 3.0254 5.4715 2.2318 4.6778 7.4716 7.7866 9.1896 8.2816 10.7115 9.9015 10.5925 -2.585 -3.9467 -3.5649 -0.4193 2.4467 0.9467 -1.2854 3.9467 2.4467 0.9467 0.412 1.9467 0.4467 -0.4597 0.9259 2.4814 1.9675 -0.4713 -1.3199 -0.4193 1.9467 -2.2032 -1.3431 -2.1916 -1.2854 2.4467 -3.075 -2.1513 3.4467 1.9467 -3.0174 -2.1514 -3.0174 3.4467 0.6138 3.1013 -0.9562 2.2796 -0.2073 0.1913 0.062 -1.3127 -1.3502 -2.725 -2.1513 3.7567 1.3267 -3.5543 -2.1514 -3.5543 3.7567 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 14 14 15 16 18 19 22 22 25 26 26 28 31 32 12 21 13 21 25 32 29 34 30 34 11 12 13 15 16 18 19 17 17 23 24 23 24 28 29 30 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 635 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B81800000000000000000000000000000000000003C78B1020000000000B1FE00001D00100000000C08C11F143DF0F6C81000A003366764008280293102A009D8A03864988868E2C0D9D1942408688002C8C8271080C00EC0000040001200008000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-pyridylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-pyridinylmethyl)-2-(5-pyrimidinyl)-5-[4-(trifluoromethyl)phenyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pyridylmethyl-[2-(5-pyrimidyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H17F3N6/c26-25(27,28)18-9-7-16(8-10-18)20-5-3-6-21-22(20)24(32-14-19-4-1-2-11-31-19)34-23(33-21)17-12-29-15-30-13-17/h1-13,15H,14H2,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SNYQBLGRUGSGAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.14667905 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H17F3N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=C(C=C4)C(F)(F)F)C5=CN=CN=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=C(C=C4)C(F)(F)F)C5=CN=CN=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.14667905 34 0 0 0 0 0 0 0 1 -1