69238358 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 60 61 62 63 64 65 17 17 17 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 28 28 29 29 30 30 30 31 32 32 33 33 34 34 35 63 64 65 22 30 10 11 44 12 14 45 14 23 17 23 31 34 12 36 37 13 38 39 40 41 16 42 43 15 17 18 19 20 21 22 46 25 47 26 48 24 49 24 28 50 27 51 27 52 53 29 54 31 55 56 57 58 32 33 59 35 60 35 61 62 1 1 1 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 28 23 54 29 31 55 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 60 61 62 63 64 65 7.4135 14.8271 0 4.418 9.6801 7.9481 8.8141 7.9481 10.5462 8.8141 9.6801 8.8141 10.5462 7.9481 7.0821 10.5462 7.0821 6.1881 11.4122 9.6801 6.1881 5.2821 8.8141 5.2821 11.4122 9.6801 10.5462 9.6801 9.6801 3.55 10.5462 11.4122 12.2782 11.4122 12.2782 8.2035 8.6021 9.0696 9.4681 9.4247 9.0262 11.1568 10.7582 10.2171 7.4112 6.1953 11.9491 9.1432 6.1953 4.7463 11.9491 9.1432 10.5462 10.2171 9.1432 3.858 3.0119 3.2421 11.4122 12.8152 11.4122 12.8152 8.4135 15.8271 1 0 7.876 7.876 10.6107 7.6349 9.6349 11.1349 12.6349 15.1349 8.1349 6.6349 9.1349 6.1349 10.6349 11.1349 5.1349 12.1349 10.6002 4.6349 4.6349 12.6695 11.1141 12.1349 12.1557 3.6349 3.6349 3.1349 12.6349 13.6349 11.1074 14.1349 13.6349 14.1349 15.6349 15.1349 8.2425 7.5523 6.7425 6.0523 9.0272 9.7175 6.0272 6.7175 7.9449 9.3249 9.9802 4.9449 4.9449 13.2895 12.4678 3.3249 3.3249 2.5149 12.3249 13.9449 11.6455 11.4153 10.5692 13.0149 13.8249 16.2549 15.4449 0 7.876 7.876 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 7 7 8 8 9 9 14 15 15 16 16 17 18 19 20 21 22 25 26 28 31 32 33 34 14 23 17 23 31 34 15 17 18 19 20 21 22 25 26 24 24 27 27 29 32 33 35 35 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 5 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 00000371E07BA0000600000000000000000000000000000000003C7881000000000000B1FC00001E00100000000C0CC19F063FF6F6C81400A003366764008288293122A009D8A03E6C988C6EE2C4F9DB9434286CD013C8E827B0C0900E00400100000200000080020000040000000000000000 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;trihydrochloride 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;trihydrochloride 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;trihydrochloride 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;trihydrochloride 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;trihydrochloride 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;trihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27N5O.3ClH/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);3*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NOOMVMFOKSEYCD-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 533.151594 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H30Cl3N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.9 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.Cl.Cl.Cl 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.Cl.Cl.Cl 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 2021.10.14 533.151594 35 0 0 0 1 0 1 0 4 -1