57415498 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 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 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 7 7 7 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 29 31 30 8 11 34 8 23 9 23 18 19 30 31 8 9 13 12 12 15 16 14 32 33 35 15 36 17 18 37 21 22 20 38 39 20 24 40 25 41 26 42 43 28 29 27 44 27 45 46 30 47 31 48 49 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 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 6.2714 7.2125 8.1301 7.2241 8.9098 8.0033 6.3301 7.2241 6.3301 4.5981 8.0727 5.4641 5.4641 8.0611 4.5981 3.732 7.1894 8.9213 8.038 7.1778 3.732 2.866 8.1301 8.0264 2.866 2 2 7.1547 8.8866 7.1431 8.8751 8.682 8.2915 6.672 5.4641 5.4641 4.0611 6.6561 9.4618 6.6373 4.269 2.866 8.6659 2.866 1.4631 1.4631 6.6214 9.4271 9.4084 -5.5021 0.9875 2.5013 4.0568 -2.0323 -5.5221 2.5221 1.9874 3.5221 3.5221 0.4775 4.0221 2.0221 -0.5224 2.5221 4.0221 -1.0124 -1.0324 -2.5223 -2.0123 5.0221 3.5221 3.5429 -3.5222 5.5221 4.0221 5.0221 -4.0122 -4.0322 -5.0121 -5.0321 0.3628 1.0576 0.6837 4.6421 1.4021 2.2121 -0.6962 -0.7286 -2.3161 5.3321 2.9021 3.855 6.1421 3.7121 5.3321 -3.696 -3.7284 -5.3483 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 3 3 4 4 5 5 6 6 7 7 7 9 10 10 13 14 14 16 16 17 19 21 22 24 24 25 26 28 29 8 23 9 23 18 19 30 31 8 9 13 12 12 15 15 17 18 21 22 20 20 25 26 28 29 27 27 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 556 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81000000000000000000000000000000000000003C78B1020000000000B1FE00001D00100000000C08C11E0C3DF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[6-(2-fluoro-4-pyridyl)-3-pyridyl]methyl]-7-phenyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]methyl]-7-phenyl-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[6-(2-fluoropyridin-4-yl)pyridin-3-yl]methyl]-7-phenylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[6-(2-fluoropyridin-4-yl)pyridin-3-yl]methyl]-7-phenylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[6-(2-fluoranylpyridin-4-yl)pyridin-3-yl]methyl]-7-phenyl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-(2-fluoro-4-pyridyl)-3-pyridyl]methyl-(7-phenylquinazolin-4-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H18FN5/c26-24-13-20(10-11-27-24)22-9-6-17(14-28-22)15-29-25-21-8-7-19(12-23(21)30-16-31-25)18-4-2-1-3-5-18/h1-14,16H,15H2,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DWZLPFRCPIZDRV-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 2021.05.07 407.15462376 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H18FN5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CN=C(C=C4)C5=CC(=NC=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CN=C(C=C4)C5=CC(=NC=C5)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 2021.05.07 407.15462376 31 0 0 0 0 0 0 0 1 -1