69238354 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 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 27 28 28 29 29 30 30 30 31 32 32 33 33 34 34 35 63 64 65 25 30 10 12 13 11 14 42 14 24 19 24 31 34 11 36 37 38 39 16 40 41 17 18 15 19 20 43 44 45 22 46 23 47 21 25 48 26 49 27 50 27 51 28 26 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 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 28 24 54 29 55 31 2 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 12.6812 12.6812 4.8346 1.4061 6.6682 4.9362 5.8022 4.9362 8.4003 5.8022 5.8022 7.5343 6.6682 4.9362 4.0702 8.4003 5.8022 7.5343 4.0702 3.1762 3.1762 5.8022 7.5343 5.8022 2.2702 2.2702 6.6682 6.6682 7.5343 0.5381 8.4003 9.2663 10.1324 9.2663 10.1324 5.1916 5.5902 6.4128 6.0143 7.9328 7.1358 4.3993 8.0903 8.9372 8.7103 5.2653 8.0712 3.1834 3.1834 5.2653 8.0712 1.7344 6.6682 6.6682 7.5343 0.8461 0 0.2302 9.2663 10.6693 9.2663 10.6693 13.6812 13.6812 5.8346 5.1185 7.6334 0 9.1107 6.1349 8.1349 9.6349 11.1349 12.1349 6.6349 7.6349 6.6349 5.1349 9.1349 9.6349 6.1349 4.6349 4.6349 10.6349 9.1002 11.1695 3.6349 3.6349 10.6349 9.614 10.6557 3.1349 11.1349 10.6349 9.6074 11.1349 10.6349 11.1349 12.6349 12.1349 6.7425 6.0523 7.5272 8.2175 7.1098 7.1098 7.8249 5.5979 5.8249 6.6718 4.9449 4.9449 8.4802 11.7895 3.3249 3.3249 10.9678 2.5149 11.7549 10.0149 10.1455 9.9153 9.0692 10.0149 10.8249 13.2549 12.4449 5.1185 7.6334 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 13 13 14 15 15 17 18 19 20 21 22 23 25 31 32 33 34 14 24 19 24 31 34 17 18 15 19 20 22 23 21 25 26 27 27 26 32 33 35 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 566 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA0000600000000000000000000000000000000003C7881000000000000B1FC00001E00100000000C0CC19F063FF6F7C81400A003366764008288293122A009D8A03E6C988C6EE2C4F9DB9434286CD013C8E827B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-ethyl-N-[6-methoxy-2-[(E)-2-(2-pyridyl)vinyl]quinazolin-4-yl]-N'-phenyl-ethane-1,2-diamine;trihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-ethyl-N-[6-methoxy-2-[(E)-2-(2-pyridinyl)ethenyl]-4-quinazolinyl]-N'-phenylethane-1,2-diamine;trihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>&apos;-ethyl-<I>N</I>-[6-methoxy-2-[(<I>E</I>)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-<I>N</I>&apos;-phenylethane-1,2-diamine;trihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-ethyl-N-[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-N'-phenylethane-1,2-diamine;trihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N'-ethyl-N-[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-N'-phenyl-ethane-1,2-diamine;trihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl-[2-[[6-methoxy-2-[(E)-2-(2-pyridyl)vinyl]quinazolin-4-yl]amino]ethyl]-phenyl-amine;trihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H27N5O.3ClH/c1-3-31(21-10-5-4-6-11-21)18-17-28-26-23-19-22(32-2)13-14-24(23)29-25(30-26)15-12-20-9-7-8-16-27-20;;;/h4-16,19H,3,17-18H2,1-2H3,(H,28,29,30);3*1H/b15-12+;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GDIVQWZQUBDWTA-QLQDMIFISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.151594 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H30Cl3N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 534.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CCNC1=NC(=NC2=C1C=C(C=C2)OC)C=CC3=CC=CC=N3)C4=CC=CC=C4.Cl.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CCNC1=NC(=NC2=C1C=C(C=C2)OC)/C=C/C3=CC=CC=N3)C4=CC=CC=C4.Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.151594 35 0 0 0 1 1 0 0 4 -1