70211997 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 17 9 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 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 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 19 21 23 23 24 25 25 25 26 27 27 28 28 29 29 30 26 12 14 15 16 17 25 10 13 36 22 23 45 20 24 22 24 11 12 31 15 32 33 34 35 14 37 38 39 40 41 42 17 18 21 20 43 20 21 22 44 26 27 46 47 48 49 28 29 50 30 51 30 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 1 2 1 2 1 1 1 10 6 11 12 31 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 11.1902 7.7263 4.269 4.269 4.269 2.5369 7.7494 7.761 8.6671 3.403 3.403 4.269 2.5369 3.403 4.269 5.135 5.135 6.001 6.8671 6.8671 6.001 7.761 8.6096 8.6671 4.269 8.5981 9.4814 9.4582 10.3416 10.33 2.866 2.7924 3.1909 4.481 4.8796 2 2.3249 1.9264 3.8015 3.0044 4.8796 4.481 6.001 6.001 7.209 9.2028 3.649 4.269 4.889 9.4886 9.4511 10.882 -4.7873 -4.7472 4.2873 0.2873 -1.7127 3.2873 -2.7473 0.3219 -1.2336 2.7873 1.7873 3.2873 4.2873 4.7873 1.2873 -0.2127 -1.2127 0.2873 -1.2127 -0.2127 -1.7127 -1.7474 -3.2573 -0.1919 -2.7127 -4.2572 -2.7674 -4.7672 -3.2773 -4.2773 2.4773 1.8949 1.2046 2.7046 3.3949 2.9773 4.8699 4.1796 5.2622 5.2622 1.1796 1.8699 0.9073 -2.3327 -3.0511 0.1201 -2.7127 -3.3327 -2.7127 -2.1474 -5.3872 -2.9736 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 16 16 17 18 19 19 19 23 23 26 27 28 29 20 24 22 24 11 17 18 21 20 20 21 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 537 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 2 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 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000C2EE19E2E37F6F6C81400A003266364008288293127A009D8A03EEE988F2EE2C5FBDB873C2AEED01BDAE827F0D0130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloro-2-fluoro-phenyl)-6-methoxy-7-(2-morpholin-3-ylethoxy)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(3-morpholinyl)ethoxy]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-morpholin-3-ylethoxy)quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-morpholin-3-ylethoxy)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloranyl-2-fluoranyl-phenyl)-6-methoxy-7-(2-morpholin-3-ylethoxy)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-chloro-2-fluoro-phenyl)-[6-methoxy-7-(2-morpholin-3-ylethoxy)quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22ClFN4O3/c1-28-19-9-15-18(10-20(19)30-6-4-14-11-29-7-5-24-14)25-12-26-21(15)27-17-3-2-13(22)8-16(17)23/h2-3,8-10,12,14,24H,4-7,11H2,1H3,(H,25,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IPFCECRRLXDPNC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.1364464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22ClFN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCCC4COCCN4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCCC4COCCN4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.1364464 30 1 0 1 0 0 0 0 1 -1