70140532 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 17 17 17 17 8 8 8 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 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 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 24 26 27 27 27 28 28 29 29 30 31 32 32 34 34 34 30 33 61 62 17 19 20 27 31 34 15 16 18 22 26 25 28 51 25 26 13 14 17 35 15 36 37 16 38 39 40 41 42 43 44 45 46 47 48 20 21 24 22 49 23 24 25 50 52 53 54 55 29 30 31 56 32 33 33 57 58 59 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 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 57 58 59 60 61 62 7.4584 10.9222 5.6694 5.6694 4.001 4.001 10.9454 1.403 7.4931 7.4815 8.3991 3.135 3.135 2.269 2.269 1.403 4.001 0.5369 4.8671 4.8671 5.7331 6.5991 6.5991 5.7331 7.4931 8.3991 4.001 8.3417 9.2134 8.3301 10.0736 9.1903 10.062 11.8055 3.135 3.7456 3.3471 1.8705 2.6675 2.6675 1.8705 0.7924 1.1909 4.6116 4.2131 0.8469 0 0.2269 5.7331 5.7331 6.941 8.9349 3.381 4.001 4.621 9.2206 9.1831 11.4894 12.3389 12.1217 6.6694 6.6694 0.64 0.5999 13.7381 11.2233 5.6744 3.6744 2.5998 8.1744 5.7091 2.6398 4.1536 7.1744 8.1744 6.6744 8.6744 7.1744 6.6744 8.6744 5.1744 4.1744 5.6744 5.1744 4.1744 3.6744 3.6398 5.1953 2.6745 2.1299 2.6198 1.1299 2.1098 0.62 1.1099 2.0898 6.5544 8.0668 8.7571 6.1995 6.1995 9.1494 9.1494 7.2821 6.5918 6.5668 7.2571 9.2114 8.9844 8.1375 6.2944 3.0544 2.3361 5.5073 2.6745 2.0544 2.6745 3.2398 0 1.5565 1.7736 2.6231 13.7381 11.2233 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 19 19 20 21 22 23 23 28 28 29 30 31 32 22 26 25 26 20 21 24 22 23 24 25 29 30 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000700000000000000000000000000000000003C7881000000000000B1F400001E02100000000D0EE19E2637F6F7C81400A003266364008288293127E001D8203EEF988D2EE3C5FADBC63C2AEED01BCAE827B0D0130E206041020082481040C0820401049020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,4-dichloro-5-methoxy-phenyl)-6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-amine;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,4-dichloro-5-methoxyphenyl)-6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinamine;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2,4-dichloro-5-methoxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,4-dichloro-5-methoxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2,4-bis(chloranyl)-5-methoxy-phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2,4-dichloro-5-methoxy-phenyl)-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]amine;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H26Cl2N4O3.2ClH/c1-29-6-4-14(5-7-29)12-32-22-10-18-15(8-21(22)31-3)23(27-13-26-18)28-19-11-20(30-2)17(25)9-16(19)24;;/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,27,28);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DPNNSXXRVMWGAH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.088601 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H28Cl4N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 550.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4Cl)Cl)OC)OC.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4Cl)Cl)OC)OC.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.091552 34 0 0 0 0 0 0 0 3 -1