69837336 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 17 16 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 2 2 3 4 4 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 22 24 25 25 26 26 26 27 28 28 29 30 30 31 29 5 7 17 27 11 16 19 26 14 15 21 24 23 25 46 23 24 12 13 32 14 33 34 15 35 36 37 38 39 40 18 19 41 42 43 20 44 22 21 23 22 45 47 27 28 48 49 50 29 30 51 31 31 52 53 1 2 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 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 5 7 17 -1 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 11.5078 2.866 9.7875 6.3301 2.866 6.3301 3.732 9.8222 9.8106 10.7282 5.4641 4.5981 5.4641 3.732 4.5981 7.1962 2 8.0622 7.1962 8.9282 8.9282 8.0622 9.8222 10.7282 10.6708 6.3301 10.6592 11.5425 11.5194 12.4027 12.3911 6.001 4.1996 4.9966 6.0747 5.6762 3.1215 3.52 4.9966 4.1996 1.69 1.4631 2.31 8.0622 8.0622 9.2701 11.2639 6.9501 6.3301 5.7101 11.5497 12.9432 12.9245 -3.5272 2.5272 -2.5072 0.5272 3.5272 2.5272 2.0272 2.5619 -0.5074 1.0064 1.0272 0.5272 2.0272 1.0272 2.5272 1.0272 2.0272 0.5272 2.0272 1.0272 2.0272 2.5272 0.4926 2.048 -1.0174 3.5272 -2.0173 -0.5274 -2.5273 -1.0374 -2.0373 1.3372 0.0523 0.0523 1.9196 2.6098 1.1349 0.4446 3.0022 3.0022 2.5642 1.7172 1.4903 -0.0928 3.1472 -0.8112 2.3601 3.5272 4.1472 3.5272 0.0925 -0.7336 -2.3535 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 8 8 10 10 16 16 18 19 20 20 21 25 25 27 28 29 30 17 21 24 23 24 18 19 20 22 21 23 22 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1004400000000000000000000000000000000003C7881000000000000B1F400001F06104000000C1EE19E2EB7F6F6C81402A003266364408288293127A009D8203EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chloro-2-fluoro-phenyl)-7-methoxy-6-[(1-methylsulfinyl-4-piperidyl)oxy]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylsulfinyl-4-piperidinyl)oxy]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-methylsulfinylpiperidin-4-yl)oxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(1-methylsulfinylpiperidin-4-yl)oxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chloranyl-2-fluoranyl-phenyl)-7-methoxy-6-(1-methylsulfinylpiperidin-4-yl)oxy-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-chloro-2-fluoro-phenyl)-[7-methoxy-6-[(1-methylsulfinyl-4-piperidyl)oxy]quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22ClFN4O3S/c1-29-18-11-17-14(10-19(18)30-13-6-8-27(9-7-13)31(2)28)21(25-12-24-17)26-16-5-3-4-15(22)20(16)23/h3-5,10-13H,6-9H2,1-2H3,(H,24,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 COESXJISIWYOCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.1085176 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22ClFN4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCN(CC4)S(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC4CCN(CC4)S(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.1085176 31 1 0 1 0 0 0 0 1 -1