56557376 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 9 9 9 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 2 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 15 15 16 16 17 17 18 19 20 20 21 21 22 23 24 24 25 26 26 27 27 28 29 19 29 29 14 15 9 10 11 12 18 41 18 25 23 25 12 13 30 14 31 32 15 33 34 35 36 16 17 37 38 39 40 19 42 20 43 21 22 22 44 23 24 45 26 27 46 29 28 47 28 48 49 50 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 9 5 12 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 7.2641 6.3981 7.2641 2.934 4.666 4.666 5.5321 4.666 5.5321 4.666 3.8 5.5321 6.3981 3.8 2.934 6.3981 7.2641 4.666 7.2641 8.1301 3.8 8.1301 3.8 2.9061 5.5321 2.9061 2 2 6.3981 4.9951 4.8781 5.2766 4.1985 3.4015 6.1426 5.7441 3.4015 4.1985 2.7219 2.3234 4.1291 5.8612 7.2641 8.6671 8.6671 2.9132 2.9132 1.4643 1.4643 6.3981 -4.25 4.25 2.75 -2.75 -1.75 0.25 1.75 3.25 -1.25 -2.75 -1.25 -0.25 -1.75 -3.25 -1.75 -2.75 -1.25 1.25 -3.25 -1.75 1.75 -2.75 2.75 1.2153 2.75 3.2847 1.7292 2.7708 3.25 -0.94 -3.3326 -2.6423 -0.7751 -0.7751 -0.3577 0.3326 -3.725 -3.725 -1.1674 -1.8577 -0.06 -3.06 -0.63 -1.44 -3.06 0.5954 3.9046 1.4171 3.0829 2.63 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 13 13 16 17 18 19 20 21 21 23 24 26 27 18 25 23 25 12 16 17 19 20 21 22 22 23 24 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 508 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 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 00000371E07BA1800000000000000000000000000000000000003C7881000000000000B1F400001F00100000000C28E19F1E31F0F7C81400A003266264008280292102A00998A03864988A68A2C0D9D1972408689002D8C8271080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(difluoromethyl)-N-[2-(3-fluorophenyl)-2-morpholino-ethyl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(difluoromethyl)-N-[2-(3-fluorophenyl)-2-(4-morpholinyl)ethyl]-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(difluoromethyl)-<I>N</I>-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(difluoromethyl)-N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[bis(fluoranyl)methyl]-N-[2-(3-fluorophenyl)-2-morpholin-4-yl-ethyl]quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(difluoromethyl)quinazolin-4-yl]-[2-(3-fluorophenyl)-2-morpholino-ethyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H21F3N4O/c22-15-5-3-4-14(12-15)18(28-8-10-29-11-9-28)13-25-20-16-6-1-2-7-17(16)26-21(27-20)19(23)24/h1-7,12,18-19H,8-11,13H2,(H,25,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VLKYJLKZSYUWCD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16674579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21F3N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1C(CNC2=NC(=NC3=CC=CC=C32)C(F)F)C4=CC(=CC=C4)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1C(CNC2=NC(=NC3=CC=CC=C32)C(F)F)C4=CC(=CC=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16674579 29 1 0 1 0 0 0 0 1 -1