57415502 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 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 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 29 30 31 31 31 6 8 34 8 24 9 24 26 29 8 9 13 7 32 33 14 15 12 12 16 17 18 19 20 35 16 36 18 37 19 38 39 22 23 40 41 21 25 26 42 27 43 28 44 45 29 46 31 30 47 30 48 49 50 51 52 53 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 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 52 53 7.2125 8.1301 7.2241 8.0033 6.3301 8.0727 8.0611 7.2241 6.3301 4.5981 8.038 5.4641 5.4641 7.1894 8.9213 4.5981 3.732 7.1778 8.9098 8.0264 8.8866 3.732 2.866 8.1301 7.1547 8.8751 2.866 2 7.1431 2 9.7352 8.682 8.2915 6.672 5.4641 5.4641 6.6561 9.4618 4.0611 6.6373 9.4431 9.4271 4.269 2.866 8.6659 6.6214 2.866 1.4631 6.6026 1.4631 9.4191 10.2686 10.0514 0.9975 2.5113 4.0668 -5.5121 2.5321 0.4875 -0.5124 1.9974 3.5321 3.5321 -2.5123 4.0321 2.0321 -1.0024 -1.0224 2.5321 4.0321 -2.0023 -2.0223 -3.5122 -4.0222 5.0321 3.5321 3.5529 -4.0022 -5.0221 5.5321 4.0321 -5.0021 5.0321 -5.5321 0.3728 1.0676 0.6937 4.6521 1.4121 -0.6862 -0.7186 2.2221 -2.3061 -2.3385 -3.7184 5.3421 2.9121 3.865 -3.686 6.1521 3.7221 -5.3059 5.3421 -6.0654 -5.8483 -4.9988 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 2 2 3 3 4 4 5 5 5 7 7 9 10 10 11 11 13 14 15 17 17 20 20 21 22 23 25 27 28 8 24 9 24 26 29 8 9 13 14 15 12 12 16 18 19 16 18 19 22 23 21 25 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 539 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07B80000000000000000000000000000000000000003C78C1020000000000B1FC00001C00100000000C08C11E043FF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(2-methyl-4-pyridyl)phenyl]methyl]-7-phenyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-7-phenyl-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(2-methylpyridin-4-yl)phenyl]methyl]-7-phenyl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-methyl-4-pyridyl)benzyl]-(7-phenylquinazolin-4-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H22N4/c1-19-15-24(13-14-28-19)22-9-7-20(8-10-22)17-29-27-25-12-11-23(16-26(25)30-18-31-27)21-5-3-2-4-6-21/h2-16,18H,17H2,1H3,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNERTDPGKUHQDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.18444672 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H22N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC(=C1)C2=CC=C(C=C2)CNC3=NC=NC4=C3C=CC(=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC(=C1)C2=CC=C(C=C2)CNC3=NC=NC4=C3C=CC(=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.18444672 31 0 0 0 0 0 0 0 1 -1