70304213 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 60 61 62 63 64 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 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 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 19 19 20 20 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 29 29 31 33 33 33 34 34 35 35 36 36 37 38 38 39 30 37 13 14 29 33 32 15 23 46 18 25 50 17 28 18 28 32 61 62 13 16 19 16 17 18 20 15 21 40 41 42 22 22 43 21 44 45 47 24 48 49 32 51 52 26 27 30 53 31 54 55 30 31 56 34 57 58 35 36 37 59 38 60 39 39 63 64 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 60 61 62 63 64 12.8286 18.9077 7.5464 14.5721 3.9467 5.1669 11.1313 11.1429 12.049 2.3644 8.5169 10.249 7.6509 6.5682 6.1615 9.3829 10.249 11.1429 8.5169 6.7373 6.0682 9.3829 4.7602 3.7657 11.9915 11.98 12.8633 12.049 13.7119 12.8401 13.7235 3.359 15.4438 16.304 17.1758 16.2924 18.0359 17.1526 18.0244 6.1182 6.763 9.3829 7.98 6.6084 5.4516 4.8025 9.3829 4.717 5.3618 10.5908 3.8089 3.1641 11.4395 12.8704 12.5847 14.2639 15.8478 15.0508 17.1829 15.752 2.1122 2 17.1455 18.5577 -2.5912 -1.1614 0.4687 -1.6113 -3.4979 -0.7573 0.4286 3.4979 1.9424 -2.7934 1.9632 1.9632 1.4632 0.2608 -0.6527 1.4632 2.9632 1.4286 2.9632 1.87 1.1268 3.4632 -1.6708 -1.7753 -0.0813 -1.0813 0.4086 2.9841 -1.1013 -1.5912 -0.1014 -2.6889 -1.1213 -1.6313 -1.1414 -2.6312 -1.6513 -3.1412 -2.6513 -1.2712 -0.8027 0.8432 3.2732 2.4764 1.1916 -0.2557 4.0832 -2.2893 -1.8208 0.1249 -1.1568 -1.6254 -1.385 1.0286 3.2961 0.2024 -0.651 -0.6418 -0.5214 -2.935 -3.3598 -2.2918 -3.7612 -2.9674 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 9 9 11 11 12 12 12 13 14 17 19 20 25 25 26 27 29 29 34 34 35 36 37 38 13 14 17 28 18 28 16 19 16 17 18 20 21 22 22 21 26 27 30 31 30 31 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 783 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000400000000000000000000000001200000003C60C1000000000000B1FC00001F02100000000C0EE19E2E35F6F6C81440A803A77374008288293527E009D8A1BE6FD88E2EFBC5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-furyl]methylamino]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-furanyl]methylamino]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]furan-2-yl]methylamino]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]methylamino]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H25ClFN5O3/c30-24-14-21(5-8-27(24)38-16-18-2-1-3-20(31)12-18)36-29-23-13-19(4-7-25(23)34-17-35-29)26-9-6-22(39-26)15-33-11-10-28(32)37/h1-9,12-14,17,33H,10-11,15-16H2,(H2,32,37)(H,34,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WCUYIQRFYAKELJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.1629955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H25ClFN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)CNCCC(=O)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)C5=CC=C(O5)CNCCC(=O)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.1629955 39 0 0 0 0 0 0 0 1 -1