51030832 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 7 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 26 26 27 28 29 29 30 30 31 9 16 33 9 14 10 14 20 30 25 28 27 50 51 8 9 10 11 12 13 18 19 15 32 15 34 17 37 20 35 36 23 25 21 38 22 39 26 24 40 24 41 27 42 43 44 29 45 28 46 31 47 31 48 49 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 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 6.2398 6.6058 5.7398 8.7398 8.3378 10.0699 4.8737 3.9798 5.7398 4.8737 3.4898 3.0737 3.9798 6.6058 3.0737 7.2398 7.4718 2.4899 3.9998 7.7398 2 3.5099 8.3378 2.5099 7.4718 7.2398 9.2039 9.2039 7.7398 9.2398 8.7398 2.538 5.9298 3.987 7.8224 7.1321 2.538 2.1737 4.6198 1.38 3.8261 8.3378 2.2062 6.9349 6.6198 9.7408 7.4298 9.8598 9.0498 10.6068 10.0699 -0.8839 0.4821 1.982 -1.75 3.482 1.482 0.4821 -0.0526 -0.0179 1.482 -0.9244 0.4612 2.0167 1.482 1.5029 -0.884 1.982 -0.936 -1.7846 -1.75 -1.8077 -2.6563 1.482 -2.6679 2.982 -2.616 1.982 2.982 -3.482 -2.616 -3.482 0.1492 -1.4209 2.6367 -0.6719 -0.2734 1.8149 -0.4026 -1.7774 -1.8149 -3.1896 0.8621 -3.2083 3.292 -2.616 3.292 -4.0189 -2.616 -4.019 1.792 0.8621 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 7 7 7 8 10 11 11 12 13 17 17 18 19 20 21 22 23 26 27 29 30 9 14 10 14 20 30 25 28 8 9 10 12 13 18 19 15 15 23 25 21 22 26 24 24 27 29 28 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 552 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B80000000000000000000000000000000000000003C78B1020000000000B1FE00001C00100000000C08C11F043DF0F6C81000A003366764008280293112A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-amino-3-pyridyl)-5-phenyl-N-(2-pyridylmethyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-amino-3-pyridinyl)-5-phenyl-N-(2-pyridinylmethyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-aminopyridin-3-yl)-5-phenyl-<I>N</I>-(pyridin-2-ylmethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-aminopyridin-3-yl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-azanylpyridin-3-yl)-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(5-amino-3-pyridyl)-5-phenyl-quinazolin-4-yl]-(2-pyridylmethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H20N6/c26-19-13-18(14-27-15-19)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-16-20-9-4-5-12-28-20/h1-15H,16,26H2,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QHIYHJYIEGGUOX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.17494466 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H20N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C3C(=CC=C2)N=C(N=C3NCC4=CC=CC=N4)C5=CC(=CN=C5)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C3C(=CC=C2)N=C(N=C3NCC4=CC=CC=N4)C5=CC(=CN=C5)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.17494466 31 0 0 0 0 0 0 0 1 -1