69837285 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 17 9 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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 22 23 23 24 24 24 25 26 26 27 28 28 29 27 25 13 15 17 24 9 12 14 21 23 44 19 22 21 22 10 13 30 11 31 32 12 33 34 35 36 37 38 39 40 41 16 17 18 42 20 19 21 20 43 45 25 26 46 47 48 27 28 49 29 29 50 51 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 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 9 5 10 13 30 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 10.4924 8.772 5.3147 5.3147 3.4782 8.7952 8.8067 9.7128 3.5827 2.6691 2 2.5 4.4487 4.2213 6.1808 7.0468 6.1808 7.9128 7.9128 7.0468 8.8067 9.7128 9.6554 5.3147 9.6438 10.5271 10.504 11.3873 11.3757 4.1026 2.9791 2.1675 1.5851 1.4984 1.9336 2.6916 4.8472 4.0502 3.8064 4.682 4.6362 7.0468 7.0468 8.2547 10.2485 5.9347 5.3147 4.6947 10.5343 11.9278 11.9091 -3.5272 -2.5072 0.5272 2.5272 -0.4673 -0.5074 2.5619 1.0064 0.5272 0.9339 0.1908 -0.6752 1.0272 -1.1364 1.0272 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 0.1895 1.4709 1.2984 0.6516 -0.1736 -0.9274 -1.2649 1.5022 1.5022 -1.5972 -1.5513 -0.6757 -0.0928 3.1472 -0.8112 2.3601 3.5272 4.1472 3.5272 0.0925 -0.7336 -2.3535 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 15 15 16 17 18 18 19 23 23 25 26 27 28 19 22 21 22 13 16 17 18 20 19 21 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000400000000000000000000000001600000003C6080000000000000B1F400001F02100000000C2EE19E2E37F6F7C81400A003266364008288293127A009D8203EEE988F2EE2C5FBDB873C2AEED01BDAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-2-fluoro-phenyl)-7-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methyl-2-pyrrolidinyl)methoxy]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chloranyl-2-fluoranyl-phenyl)-7-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-chloro-2-fluoro-phenyl)-[7-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22ClFN4O2/c1-27-8-4-5-13(27)11-29-19-9-14-17(10-18(19)28-2)24-12-25-21(14)26-16-7-3-6-15(22)20(16)23/h3,6-7,9-10,12-13H,4-5,8,11H2,1-2H3,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYMUMLSWCGOSNO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.1415318 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22ClFN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC1COC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC1COC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.1415318 29 1 0 1 0 0 0 0 1 -1