60167850 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 54 55 56 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 23 23 23 24 24 25 26 26 27 28 28 29 29 30 31 31 32 5 9 35 5 10 10 11 30 32 7 8 10 14 11 15 13 16 12 33 34 20 17 18 23 36 37 24 38 26 39 25 40 21 41 22 42 21 22 28 27 43 44 45 46 47 48 25 49 50 27 51 52 29 30 31 53 54 32 55 56 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 52 53 54 55 56 4.666 5.5321 4.666 4.666 4.666 6.3981 3.8 7.2641 5.5321 5.5321 3.8 5.5321 7.2641 6.3981 2.9061 8.1301 6.3981 4.666 5.5321 2.9061 6.3981 4.666 8.1301 7.2641 8.1301 2 2 5.5321 6.3981 4.666 6.3981 5.5321 6.1426 5.7441 4.1291 6.6535 7.0521 5.8612 2.9132 8.6671 6.935 4.1291 2.9132 6.935 4.1291 7.8201 8.6671 8.4401 7.2641 8.6671 1.4643 1.4643 6.935 4.1291 6.935 5.5321 1 2.5 4 -5 2 4 2.5 3.5 0.5 3.5 3.5 -0.5 2.5 5 1.9653 4 -1 -1 -2.5 4.0347 -2 -2 2 5.5 5 2.4792 3.5208 -3.5 -4 -4 -5 -5.5 0.3923 1.0826 0.69 2.6077 1.9174 5.31 1.3454 3.69 -0.69 -0.69 4.6546 -2.31 -2.31 1.4631 1.69 2.5369 6.12 5.31 2.1671 3.8329 -3.69 -3.69 -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 2 2 3 3 4 4 5 6 6 7 7 8 11 12 12 14 15 16 17 18 19 19 20 24 26 28 28 29 31 5 10 10 11 30 32 7 8 14 11 15 16 20 17 18 24 26 25 21 22 21 22 27 25 27 29 30 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 560 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C78C1020000000000B1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001200008000000000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-<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-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)quinazolin-4-yl]-[4-(3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H24N4/c1-2-21-8-3-4-10-24(21)28-31-26-12-6-5-11-25(26)27(32-28)30-18-20-13-15-22(16-14-20)23-9-7-17-29-19-23/h3-17,19H,2,18H2,1H3,(H,30,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGIMFQGUDSIQEA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.20009678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H24N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)NCC4=CC=C(C=C4)C5=CN=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)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 2021.05.07 416.20009678 32 0 0 0 0 0 0 0 1 -1