69238359 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 57 58 59 8 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 32 19 27 7 8 41 9 11 42 11 20 14 20 28 31 9 33 34 10 35 36 37 38 13 39 40 12 14 15 16 17 18 19 43 22 44 23 45 21 46 21 25 47 24 48 24 49 50 26 51 28 52 53 54 55 29 30 56 32 57 32 58 59 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 25 20 51 26 28 52 3 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 57 58 59 2.868 8.1301 6.3981 7.2641 6.3981 8.9962 7.2641 8.1301 7.2641 8.9962 6.3981 5.532 8.9962 5.532 4.6381 8.1301 9.8622 4.6381 3.732 7.2641 3.732 8.1301 9.8622 8.9962 8.1301 8.1301 2 8.9962 9.8622 10.7282 9.8622 10.7282 6.6535 7.052 7.5195 7.9181 7.8747 7.4762 9.6067 9.2082 8.6671 5.8611 4.6453 7.5932 10.3991 4.6453 3.1963 7.5932 10.3991 8.9962 8.6671 7.5932 2.3079 1.4619 1.6921 9.8622 11.2651 9.8622 11.2651 1.2259 -1.75 0.25 1.75 3.25 5.75 -1.25 -2.75 -0.25 -3.25 1.25 1.75 -4.25 2.75 1.2153 -4.75 -4.75 3.2847 1.7292 2.75 2.7708 -5.75 -5.75 -6.25 3.25 4.25 1.7225 4.75 4.25 4.75 6.25 5.75 -1.1423 -1.8326 -2.6423 -3.3326 -0.3577 0.3326 -3.3577 -2.6674 -1.44 -0.06 0.5954 -4.44 -4.44 3.9046 3.0829 -6.06 -6.06 -6.87 2.94 4.56 2.2606 2.0304 1.1844 3.63 4.44 6.87 6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 4 4 5 5 6 6 11 12 12 13 13 14 15 16 17 18 19 22 23 25 28 29 30 31 11 20 14 20 28 31 12 14 15 16 17 18 19 22 23 21 21 24 24 26 29 30 32 32 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1FC00001E00100000000C0CC19F063FF6F6C81400A003366764008288293122A009D8A03E6C988C6EE2C4F9DB9434286CD013C8E827B0C0900E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[6-methoxy-2-[2-(2-pyridyl)vinyl]quinazolin-4-yl]-N-(2-phenylethyl)ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[6-methoxy-2-[2-(2-pyridinyl)ethenyl]-4-quinazolinyl]-N-(2-phenylethyl)ethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>&apos;-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-<I>N</I>-(2-phenylethyl)ethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-N-(2-phenylethyl)ethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[6-methoxy-2-(2-pyridin-2-ylethenyl)quinazolin-4-yl]-N-(2-phenylethyl)ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6-methoxy-2-[2-(2-pyridyl)vinyl]quinazolin-4-yl]-[2-(phenethylamino)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27N5O/c1-32-22-11-12-24-23(19-22)26(29-18-17-27-16-14-20-7-3-2-4-8-20)31-25(30-24)13-10-21-9-5-6-15-28-21/h2-13,15,19,27H,14,16-18H2,1H3,(H,29,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SQXSJRSVRNHFIC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.22156050 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(N=C2NCCNCCC3=CC=CC=C3)C=CC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(N=C2NCCNCCC3=CC=CC=C3)C=CC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.22156050 32 0 0 0 1 0 1 0 1 -1