69564129 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 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 20 22 23 23 24 24 24 25 26 26 27 27 28 28 29 25 14 15 16 24 11 13 41 19 22 21 23 44 21 22 10 11 14 30 12 31 32 33 34 13 35 36 37 38 39 40 16 17 20 19 42 19 20 21 43 45 25 26 46 47 48 27 28 49 29 50 29 51 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 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 9 10 11 14 30 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 12.0562 8.5923 5.135 5.135 2.5369 8.627 8.6155 9.5331 4.269 4.269 3.403 3.403 2.5369 5.135 6.001 6.001 6.8671 7.7331 7.7331 6.8671 8.627 9.5331 9.4756 5.135 9.4641 10.3474 10.3243 11.2076 11.196 4.269 4.8796 4.481 3.0044 3.8015 3.8015 3.0044 2.3249 1.9264 5.7456 5.3471 2 6.8671 6.8671 8.075 10.0688 4.515 5.135 5.755 10.3546 10.3171 11.7481 -4.0373 -3.9972 1.0373 -0.9627 2.5373 1.0719 -1.9973 -0.4836 2.5373 3.5373 2.0373 4.0373 3.5373 2.0373 0.5373 -0.4627 1.0373 -0.4627 0.5373 -0.9627 -0.9974 0.5581 -2.5073 -1.9627 -3.5072 -2.0174 -4.0172 -2.5273 -3.5273 1.9173 3.4296 4.1199 1.5623 1.5623 4.5122 4.5122 4.1199 3.4296 1.9296 2.6199 2.2273 1.6573 -1.5827 -2.3011 0.8701 -1.9627 -2.5827 -1.9627 -1.3974 -4.6372 -2.2236 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 15 15 16 17 18 18 18 23 23 25 26 27 28 19 22 21 22 14 16 17 20 19 19 20 21 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 519 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 2 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 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000D0EE19E2E37F6F6C81400A003266364008288293127A009D8A03EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloro-2-fluoro-phenyl)-6-methoxy-7-[[(3S)-3-piperidyl]methoxy]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-[[(3S)-3-piperidinyl]methoxy]-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-[[(3<I>S</I>)-piperidin-3-yl]methoxy]quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]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-[[(3S)-piperidin-3-yl]methoxy]quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-chloro-2-fluoro-phenyl)-[6-methoxy-7-[[(3S)-3-piperidyl]methoxy]quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22ClFN4O2/c1-28-19-8-15-18(9-20(19)29-11-13-3-2-6-24-10-13)25-12-26-21(15)27-17-5-4-14(22)7-16(17)23/h4-5,7-9,12-13,24H,2-3,6,10-11H2,1H3,(H,25,26,27)/t13-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VFEJMQCGWYJTJQ-ZDUSSCGKSA-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 2021.05.07 416.1415318 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22ClFN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.9 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)OCC4CCCNC4 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)OC[C@H]4CCCNC4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.1415318 29 1 1 0 0 0 0 0 1 -1