70305343 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 65 66 67 68 69 70 71 72 73 74 75 76 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 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 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 21 21 22 22 23 24 24 24 25 26 26 27 29 30 30 31 32 32 33 33 34 34 36 37 37 37 38 38 39 39 40 40 41 42 42 43 35 41 18 19 20 34 37 15 17 56 20 64 65 28 30 66 27 31 28 31 12 13 44 45 15 46 47 14 48 49 16 52 53 50 51 20 54 55 18 57 58 22 21 23 25 26 23 59 60 25 27 28 61 29 62 29 63 32 33 67 35 68 36 69 35 36 70 38 71 72 39 40 41 73 42 74 43 43 75 76 1 1 1 1 2 1 1 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 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 65 66 67 68 69 70 71 72 73 74 75 76 15.6311 21.7102 10.3489 3.9467 17.3746 7.9695 2.3644 13.9339 13.9454 14.8515 6.1615 6.5682 5.1669 4.7602 7.5627 3.7657 8.964 9.3707 10.4534 3.359 11.3194 8.8707 9.5398 13.0515 12.1854 11.3194 13.0515 13.9454 12.1854 14.794 14.8515 14.7825 15.6658 16.5144 15.6427 16.526 18.2463 19.1065 19.9783 19.095 20.8385 19.9552 20.8269 6.1182 6.763 6.6114 5.9666 5.2102 4.5654 7.5195 8.1643 4.717 5.3618 3.8089 3.1641 7.605 8.9207 9.5656 8.2541 9.4109 12.1854 10.7825 12.1854 2.1122 2 13.3934 15.3872 14.242 15.673 17.0665 18.6503 17.8533 19.9854 18.5545 19.948 21.3602 -1.5731 -0.1433 1.4868 -4.516 -0.5932 0.2608 -3.8115 1.4467 4.516 2.9605 -1.6708 -0.7573 -1.7753 -2.6889 -0.6527 -2.7934 0.3653 1.2789 2.4813 -3.707 2.9813 2.1449 2.888 2.9813 2.4813 3.9813 3.9813 2.4466 4.4813 0.9367 4.0021 -0.0632 1.4267 -0.0832 -0.5732 0.9167 -0.1032 -0.6132 -0.1233 -1.6132 -0.6333 -2.1231 -1.6332 -2.2893 -1.8208 -0.1388 -0.6073 -1.1568 -1.6254 -1.2712 -0.8027 -3.3074 -2.8389 -2.1749 -2.6434 0.7624 -0.2532 0.2153 2.2097 3.4945 1.8613 4.2913 5.1013 -4.3779 -3.3099 1.143 4.3142 -0.367 2.0466 1.2205 0.3671 0.3763 0.4967 -1.9169 -2.7431 -1.9494 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 9 9 10 10 18 19 21 21 22 24 24 24 26 27 30 30 32 33 34 34 38 38 39 40 41 42 18 19 27 31 28 31 22 23 25 26 23 25 27 28 29 29 32 33 35 36 35 36 39 40 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 844 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB1000400000000000000000000000001200000003C60C1000000000000B1FC00001F02100000000C0EE19E2E35F6F6C81440A803A77374008288293527E009D8A1BE6FD88E2EF3C5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-furyl]methylamino]heptanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-furanyl]methylamino]heptanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]heptanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]heptanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]furan-2-yl]methylamino]heptanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]methylamino]enanthamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H33ClFN5O3/c34-28-18-25(10-13-31(28)42-20-22-6-5-7-24(35)16-22)40-33-27-17-23(9-12-29(27)38-21-39-33)30-14-11-26(43-30)19-37-15-4-2-1-3-8-32(36)41/h5-7,9-14,16-18,21,37H,1-4,8,15,19-20H2,(H2,36,41)(H,38,39,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ODIQSYJFVXBZEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.2255958 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H33ClFN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.1 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)CNCCCCCCC(=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)CNCCCCCCC(=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 2021.05.07 601.2255958 43 0 0 0 0 0 0 0 1 -1