68836448 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 17 9 8 8 8 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 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 18 18 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 28 29 30 31 31 32 32 33 33 35 36 36 37 38 39 39 39 40 27 35 11 15 22 23 20 39 17 21 29 55 17 56 57 29 40 38 40 12 17 41 13 14 16 42 18 43 20 44 45 19 30 19 46 47 48 49 25 26 27 28 24 50 51 32 33 27 52 28 53 54 31 34 34 38 35 58 36 59 37 37 60 61 62 63 64 65 66 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 3 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 11 3 12 17 41 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 6.8671 11.1972 4.269 8.5991 2.5369 3.403 8.5991 2.5369 10.3312 11.1972 4.269 5.135 6.001 5.135 3.403 6.8671 3.403 6.001 6.8671 3.403 8.5991 8.5991 9.4651 9.4651 7.7331 9.4651 7.7331 9.4651 9.4651 7.7331 9.4651 10.3312 8.5991 8.5991 10.3312 8.5991 9.4651 10.3312 2.5369 11.1972 4.8059 6.001 4.5981 3.1909 2.7924 6.001 7.404 3.615 4.0135 10.0757 9.6772 7.1962 10.0021 10.0021 8.0622 2 2.5369 10.8681 8.0622 8.0622 9.4651 10.3312 1.9169 2.5369 3.1569 11.7341 -1.5 -6 3 -2.5 1 5.5 1.5 4 1.5 3 4 4.5 4 5.5 2.5 4.5 4.5 6 5.5 1.5 0.5 -1.5 -3 -4 0 0 -1 -1 2 4 3 -4.5 -4.5 3.5 -5.5 -5.5 -6 3.5 -0 2 3.69 3.38 5.81 3.0826 2.3923 6.62 5.81 0.9174 1.6077 -3.1077 -2.4174 0.31 0.31 -1.31 1.81 4.31 3.38 -4.19 -4.19 -5.81 -6.62 4.12 -0 -0.62 -0 1.69 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 12 13 14 16 18 21 21 22 22 24 24 25 26 29 31 32 33 35 36 29 40 38 40 17 13 14 16 18 19 19 25 26 27 28 32 33 27 28 31 38 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 856 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9000400000000000000000000000000000000003C60C100000000000001D400001F02100000000C1EE19A2E3FF696C81400E8123777740A8288293127E009D8216E6F988F2EF3C5FFDF873C28ECD013CAE827B8C8E08E00400200020008000080040004001000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-pyrimidinyl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimidin-5-yl]ethynyl]phenyl]-2-(2-methoxyethoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H26ClFN4O4/c1-38-12-13-39-28(29(33)37)22-6-2-4-20(14-22)8-9-23-17-34-19-35-30(23)36-25-10-11-27(26(31)16-25)40-18-21-5-3-7-24(32)15-21/h2-7,10-11,14-17,19,28H,12-13,18H2,1H3,(H2,33,37)(H,34,35,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RPLJJKSWPAHLGE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.1626612 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H26ClFN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC(C1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC(C1=CC=CC(=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.1626612 40 1 0 1 0 0 0 0 1 -1