69381764 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 17 9 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 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 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 25 26 26 27 27 27 28 29 29 30 31 31 32 30 28 16 18 17 20 27 14 15 41 17 44 45 23 25 24 26 48 24 25 12 13 16 33 14 34 35 15 36 37 17 38 39 40 42 43 19 20 21 46 22 23 24 23 47 49 28 29 50 51 52 30 31 53 32 32 54 55 1 1 1 1 2 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 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 11 12 13 16 33 1 1 14 6 17 12 38 2 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 11.1787 9.4584 6.001 4.269 6.001 2.5369 2.5369 9.4931 9.4815 10.3991 4.269 4.269 3.403 3.403 2.5369 5.135 3.403 6.8671 7.7331 6.8671 8.5991 7.7331 8.5991 9.4931 10.3991 10.3417 6.001 10.3301 11.2134 11.1903 12.0736 12.062 4.8059 4.481 4.8796 3.8015 3.0044 2.866 2.3249 1.9264 2 5.5335 4.7365 2.5369 2 7.7331 7.7331 8.941 10.9349 6.621 6.001 5.381 11.2206 12.6141 12.5954 -3.5272 -2.5072 0.5272 -2.4728 2.5272 -0.4728 -2.4728 2.5619 -0.5074 1.0064 0.5272 -0.4728 1.0272 -0.9728 0.5272 1.0272 -1.9728 1.0272 0.5272 2.0272 1.0272 2.5272 2.0272 0.4926 2.048 -1.0174 3.5272 -2.0173 -0.5274 -2.5273 -1.0374 -2.0373 0.2172 -1.0554 -0.3651 1.5022 1.5022 -1.2828 1.1098 0.4195 -0.7828 1.5022 1.5022 -3.0928 -2.1628 -0.0928 3.1472 -0.8112 2.3601 3.5272 4.1472 3.5272 0.0925 -0.7336 -2.3535 8 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 14 18 18 19 20 21 21 22 26 26 28 29 30 31 23 25 24 25 16 17 19 20 21 22 23 24 23 28 29 30 31 32 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 634 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000D2EE19E2E37F6F6C81400A803277374008288293127A009D8A1BEEE988D6EF2C5FBFB963C2AEED01BCAE827B8DC130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R)-4-[[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxymethyl]piperidine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R)-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxy-6-quinazolinyl]oxymethyl]-2-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,4<I>R</I>)-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]piperidine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R)-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]piperidine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R)-4-[[4-[(3-chloranyl-2-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxymethyl]piperidine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4R)-4-[[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxymethyl]pipecolinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H23ClFN5O3/c1-31-18-9-16-13(8-19(18)32-10-12-5-6-26-17(7-12)21(25)30)22(28-11-27-16)29-15-4-2-3-14(23)20(15)24/h2-4,8-9,11-12,17,26H,5-7,10H2,1H3,(H2,25,30)(H,27,28,29)/t12-,17-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DFFGLYSHDWSGME-SJKOYZFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.1473455 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H23ClFN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.9 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)OCC4CCNC(C4)C(=O)N 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)OC[C@@H]4CCN[C@H](C4)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.1473455 32 2 2 0 0 0 0 0 1 -1