70249332 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 56 57 58 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 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 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 22 22 23 24 24 25 26 26 27 28 29 29 30 30 31 31 32 58 28 14 15 17 18 19 24 11 12 13 21 27 24 26 53 25 27 33 16 34 35 14 36 37 15 38 39 40 41 42 43 17 44 45 46 47 19 20 23 21 48 22 23 25 49 50 51 52 28 29 54 30 31 55 32 56 32 57 33 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 3 1 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 1 1 2 1 1 1 2 1 2 1 1 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 52 53 54 55 56 57 58 11.0204 1.4766 0.6106 4.0747 4.0747 2.3426 7.5667 3.2087 8.4728 3.2087 3.2087 1.4766 2.3426 0.6106 1.4766 3.2087 4.0747 4.9407 4.9407 5.8067 6.6728 6.6728 5.8067 4.0747 7.5667 3.2087 8.4728 2.3426 4.0747 2.3426 4.0747 3.2087 3.2087 3.8192 3.4207 1.0781 1.8751 2.9532 2.5547 0 0.3985 1.8751 1.0781 2.5981 2.9966 4.6853 4.2867 5.8067 5.8067 4.2867 4.6853 7.5595 2.6717 9.0085 4.6116 1.8057 4.6116 12.0204 6.486 4 12.5 8.5 6.5 11.5 8.5347 5 6.9792 0 11 11 12.5 11.5 13 10 9.5 8 7 8.5 8 7 6.5 5.5 6.4653 4 8.0208 3.5 3.5 2.5 2.5 2 1 10.8923 11.5826 10.5251 10.5251 12.3923 13.0826 11.6077 10.9174 13.4749 13.4749 10.1077 9.4174 9.3923 10.0826 9.12 5.88 4.9174 5.6077 5.8454 5.31 8.3329 3.81 2.19 2.19 6.486 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 18 18 19 20 21 22 22 26 26 28 29 30 31 21 27 25 27 19 20 23 21 22 23 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F00100000000C0CE19E0E3DD6F7C81400B00734676400A288293122A009D8A03EEC998FAEA2C4F9DB8F3C2AEED01BDAE82FB0D0130E28400102000240005080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-4-[[7-(3-morpholinopropoxy)quinazolin-6-yl]oxymethylamino]benzonitrile;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-4-[[7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]oxymethylamino]benzonitrile;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxymethylamino]benzonitrile;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxymethylamino]benzonitrile;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoranyl-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxymethylamino]benzenecarbonitrile;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-4-[[7-(3-morpholinopropoxy)quinazolin-6-yl]oxymethylamino]benzonitrile;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24FN5O3.ClH/c24-19-10-17(13-25)2-3-20(19)28-16-32-22-11-18-14-26-15-27-21(18)12-23(22)31-7-1-4-29-5-8-30-9-6-29;/h2-3,10-12,14-15,28H,1,4-9,16H2;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDODGDFBOUSXHR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.1629955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25ClFN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CCCOC2=C(C=C3C=NC=NC3=C2)OCNC4=C(C=C(C=C4)C#N)F.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CCCOC2=C(C=C3C=NC=NC3=C2)OCNC4=C(C=C(C=C4)C#N)F.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.1629955 33 0 0 0 0 0 0 0 2 -1