60167912 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 35 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 27 28 28 29 30 30 31 23 6 7 34 7 14 10 14 26 31 9 32 33 8 10 15 12 13 18 16 17 20 16 35 17 36 19 21 37 38 39 22 40 23 24 25 26 22 41 42 27 28 43 30 44 45 29 46 29 47 48 31 49 50 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 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 7.2641 4.666 5.5321 4.666 4.666 5.5321 4.666 3.8 5.5321 3.8 5.5321 4.666 6.3981 5.5321 2.9061 4.666 6.3981 2.9061 6.3981 5.5321 2 2 7.2641 6.3981 6.3981 4.666 8.1301 7.2641 8.1301 6.3981 5.5321 6.1426 5.7441 4.1291 4.1291 6.935 2.9132 4.1291 6.935 2.9132 1.4643 1.4643 5.8612 6.935 4.1291 8.6671 7.2641 8.6671 6.935 5.5321 2.5 1 2.5 4 -5 0.5 2 2.5 -0.5 3.5 -2.5 -1 -1 3.5 1.9653 -2 -2 4.0347 4 -3.5 2.4792 3.5208 3.5 5 -4 -4 4 5.5 5 -5 -5.5 0.3923 1.0826 0.69 -0.69 -0.69 1.3454 -2.31 -2.31 4.6546 2.1671 3.8329 5.31 -3.69 -3.69 3.69 6.12 5.31 -5.31 -6.12 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 7 8 8 9 9 10 11 11 12 13 15 18 19 19 20 20 21 23 24 25 27 28 30 7 14 10 14 26 31 8 10 15 12 13 18 16 17 16 17 21 22 23 24 25 26 22 27 28 30 29 29 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B80000010000000000000000000000000000000003C78C1020000000000B1FC00001C0050000001AC08C11F043DF0F6C81000A003366764008280293102A409D8A03864B88828E2C0D9D1842408688002C8CA371080C00EC0000000000280008000000000050000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-bromophenyl)-N-[[4-(3-pyridyl)phenyl]methyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-bromophenyl)-N-[[4-(3-pyridinyl)phenyl]methyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-bromophenyl)-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-bromophenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-bromophenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-bromophenyl)quinazolin-4-yl]-[4-(3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H19BrN4/c27-23-9-3-1-7-21(23)26-30-24-10-4-2-8-22(24)25(31-26)29-16-18-11-13-19(14-12-18)20-6-5-15-28-17-20/h1-15,17H,16H2,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZYMZUOXPYVPRDR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.07931 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H19BrN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3Br)NCC4=CC=C(C=C4)C5=CN=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3Br)NCC4=CC=C(C=C4)C5=CN=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.07931 31 0 0 0 0 0 0 0 1 -1