70133837 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 66 67 17 17 17 8 8 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 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 1 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 23 25 27 27 28 29 29 29 30 30 31 32 33 33 34 35 35 35 31 66 67 19 20 21 29 32 35 12 13 16 14 15 18 24 28 26 27 55 26 28 14 36 37 15 38 39 40 41 42 43 17 44 45 19 46 47 48 49 50 51 52 21 22 25 24 53 24 25 26 54 30 31 56 57 58 59 32 60 33 34 34 61 62 63 64 65 1 1 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 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 63 64 65 66 67 8.3244 6.1024 6.1024 4.8671 4.8671 11.8114 3.135 1.403 8.3591 8.3475 9.2652 3.135 2.269 2.269 1.403 4.001 4.001 0.5369 4.8671 5.7331 5.7331 6.5991 7.4651 7.4651 6.5991 8.3591 9.2077 9.2652 4.8671 10.0795 9.1961 10.9396 10.0563 10.9281 12.6716 3.7456 3.3471 1.8705 2.6675 2.6675 1.8705 0.7924 1.1909 4.6116 4.2131 3.3905 3.789 0.8469 0 0.2269 5.4776 5.0791 6.5991 6.5991 7.807 9.8009 4.2471 4.8671 5.4871 10.0866 10.0492 11.4614 12.3554 13.2049 12.9878 7.1024 7.1024 0.64 12.7229 15.2374 5.6744 3.6744 2.5998 8.6744 9.6744 5.7091 2.6398 4.1536 9.6744 8.1744 10.1744 8.6744 8.1744 7.1744 10.1744 6.6744 5.1744 4.1744 5.6744 4.1744 5.1744 3.6744 3.6398 2.1299 5.1953 2.6745 2.6198 1.1299 2.1098 0.62 1.1099 2.0898 9.5668 10.2571 7.6995 7.6995 10.6494 10.6494 8.7821 8.0918 8.0668 8.7571 7.2821 6.5918 10.7114 10.4844 9.6375 6.5668 7.2571 6.2944 3.0544 2.3361 5.5073 2.6745 2.0544 2.6745 3.2398 0 0.7937 1.5565 1.7736 2.6231 12.7229 15.2374 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 20 20 21 22 23 23 23 27 27 30 31 32 33 24 28 26 28 21 22 25 24 24 25 26 30 31 32 33 34 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EE19E2637F6F7C81400A003266364008288293127A009D8203EEE988D6EE2C5FBDBD63C2AEED01BCAE827B0D0130E206001020002401040C0020400048020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-4-quinazolinamine;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-chloro-5-methoxy-phenyl)-[6-methoxy-7-[3-(4-methylpiperazino)propoxy]quinazolin-4-yl]amine;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H30ClN5O3.2ClH/c1-29-8-10-30(11-9-29)7-4-12-33-23-15-20-18(14-22(23)32-3)24(27-16-26-20)28-21-13-17(31-2)5-6-19(21)25;;/h5-6,13-16H,4,7-12H2,1-3H3,(H,26,27,28);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CDTWWWYZLKJYFA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.157073 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H32Cl3N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 544.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=CC(=C4)OC)Cl)OC.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.157073 35 0 0 0 0 0 0 0 3 -1