60167916 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 9 9 9 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 6 1 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 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 30 30 31 31 33 34 32 32 32 9 11 37 11 20 14 20 28 29 33 34 10 35 36 15 16 12 14 21 17 18 19 22 17 38 18 39 40 41 23 27 24 25 42 26 43 28 44 30 31 26 45 46 29 47 32 48 33 49 34 50 51 52 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 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 4.3 2.934 3.3 4.666 5.5321 4.666 5.5321 8.1301 5.5321 5.5321 4.666 3.8 5.5321 3.8 6.3981 4.666 6.3981 4.666 5.5321 5.5321 2.9061 2.9061 4.666 6.3981 2 2 6.3981 4.666 6.3981 7.2641 6.3981 3.8 8.1301 7.2641 6.1426 5.7441 4.1291 6.935 4.1291 6.935 4.1291 2.9132 2.9132 4.1291 1.4643 1.4643 6.935 6.935 7.2641 5.8612 8.6671 7.2641 -5.933 -5.567 -4.201 1.433 2.933 4.433 -5.067 5.433 0.933 -0.067 2.433 2.933 -2.067 3.933 -0.567 -0.567 -1.567 -1.567 -3.067 3.933 2.3984 4.4677 -3.567 4.433 2.9122 3.9538 -3.567 -4.567 -4.567 3.933 5.433 -5.067 4.433 5.933 0.8254 1.5156 1.123 -0.257 -0.257 -1.877 -1.877 1.7784 5.0876 -3.257 2.6001 4.2659 -3.257 -4.877 3.313 5.743 4.123 6.553 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 10 10 11 12 12 13 13 14 15 16 19 19 21 22 23 24 24 25 27 30 31 11 20 14 20 28 29 33 34 15 16 12 14 21 17 18 22 17 18 23 27 25 26 28 30 31 26 29 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81800000000000000000000000000000000000003C78B1020000000000B1FE00001D00100000000C08C11F143DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-pyridyl)-N-[[4-[2-(trifluoromethyl)-4-pyridyl]phenyl]methyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pyridin-4-yl-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pyridin-4-yl-<I>N</I>-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pyridin-4-yl-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-pyridin-4-yl-N-[[4-[2-(trifluoromethyl)pyridin-4-yl]phenyl]methyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(4-pyridyl)quinazolin-4-yl]-[4-[2-(trifluoromethyl)-4-pyridyl]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H18F3N5/c27-26(28,29)23-15-20(11-14-31-23)18-7-5-17(6-8-18)16-32-25-21-3-1-2-4-22(21)33-24(34-25)19-9-12-30-13-10-19/h1-15H,16H2,(H,32,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FEPJCPYGFNUIHY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.15143008 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H18F3N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NCC4=CC=C(C=C4)C5=CC(=NC=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=NC=C3)NCC4=CC=C(C=C4)C5=CC(=NC=C5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.15143008 34 0 0 0 0 0 0 0 1 -1