156414 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 59 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 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 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 23 25 25 26 27 28 28 29 29 30 31 31 32 32 34 34 30 33 15 16 17 18 27 11 12 13 19 27 51 24 25 52 22 26 24 26 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 46 47 48 19 21 23 22 23 24 22 49 50 28 29 53 32 30 54 31 55 33 33 56 34 57 58 59 1 1 1 1 1 1 2 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 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 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 59 10.6418 12.3853 2 5.4641 4.5981 3.732 5.4641 8.9446 8.9561 9.8622 4.5981 3.732 2.866 4.5981 2.866 2 5.4641 6.3301 6.3301 8.0622 7.1962 8.0622 7.1962 8.9561 9.8047 9.8622 4.5981 9.7932 10.6765 10.6534 11.5367 3.732 11.5251 2.866 5.2087 4.8101 4.3426 3.9441 2.4675 3.2646 3.9875 4.386 3.2646 2.4675 1.3894 1.788 6.0747 5.6762 7.1962 7.1962 5.4641 8.4041 10.3979 9.2527 10.6837 12.0772 3.732 2.866 2.3291 -5.2772 -4.2973 4.7772 0.7772 0.2772 3.7772 -1.2228 -2.2574 0.8119 -0.7436 3.2772 4.7772 3.2772 2.2772 5.2772 3.7772 1.7772 0.2772 -0.7228 -0.7228 0.7772 0.2772 -1.2228 -1.2574 -2.7674 0.298 -0.7228 -3.7673 -2.2774 -4.2773 -2.7874 -1.2228 -3.7873 -0.7228 3.1696 3.8598 4.6696 5.3598 2.8023 2.8023 2.3849 1.6946 5.7522 5.7522 3.8849 3.1946 1.6696 2.3598 1.3972 -1.8428 -1.8428 -2.5612 0.6101 -4.0711 -1.6574 -2.4836 -1.8428 -0.1028 -1.0328 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 18 18 19 20 20 20 21 25 25 28 29 30 31 22 26 24 26 19 21 23 22 23 24 22 28 29 30 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 671 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000400000000000000000000000000000000003C7881000000000000B1F400001F02100000000C0EE19E2E35F6F7C81400A803277374008288293127A009D8203F6ED88E2EE2C5FBDB873C28EED41BD8E8A790D0030E20008042020210004001008404042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-chloro-4-fluoroanilino)-7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(3-chloro-4-fluoro-anilino)-7-(3-morpholinopropoxy)quinazolin-6-yl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OMZCMEYTWSXEPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.1629955 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25ClFN5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.1629955 34 0 0 0 0 0 0 0 1 -1