69608196 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 17 9 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 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 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 27 27 28 28 28 29 29 30 30 31 31 33 34 34 35 35 36 37 38 38 39 40 32 37 16 56 16 27 28 10 14 16 25 26 59 26 40 36 40 11 12 13 41 42 43 44 45 46 47 48 49 15 50 51 17 18 19 52 20 53 21 22 21 54 55 23 24 26 36 30 31 32 33 29 57 58 34 35 32 60 33 61 62 37 63 38 64 65 39 39 66 67 68 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 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 59 60 61 62 63 64 65 66 67 68 7.1962 11.5263 2.866 4.5981 8.9282 3.732 8.9282 10.6603 11.5263 2.866 2 2.366 3.366 4.5981 5.4641 3.732 6.3301 5.4641 7.1962 6.3301 7.1962 8.0622 8.9282 9.7942 8.9282 9.7942 8.9282 9.7942 9.7942 8.0622 9.7942 8.0622 9.7942 10.6603 8.9282 10.6603 10.6603 8.9282 9.7942 11.5263 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 4.1996 4.9966 6.3301 4.9272 6.3301 7.7331 2.866 10.4048 10.0063 8.3913 7.5252 10.3312 10.3312 11.1972 8.3913 10.6603 8.3913 9.7942 12.0632 -1.81 -6.31 5.69 5.69 -2.81 4.19 1.19 1.19 2.69 3.69 3.19 4.556 2.824 3.69 4.19 5.19 3.69 5.19 4.19 5.69 5.19 3.69 3.19 2.69 0.19 1.69 -1.81 -3.31 -4.31 -0.31 -0.31 -1.31 -1.31 -4.81 -4.81 3.19 -5.81 -5.81 -6.31 1.69 3.7269 2.88 2.6531 4.866 5.093 4.246 2.514 2.287 3.134 3.2151 3.2151 3.07 5.5 6.31 5.5 6.31 -3.4177 -2.7274 1.5 0 -0 -1.62 -4.5 -4.5 3.81 -6.12 -6.93 1.38 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 9 9 15 15 17 18 19 20 24 24 25 25 27 27 29 29 30 31 34 35 37 38 26 40 36 40 17 18 19 20 21 21 26 36 30 31 32 33 34 35 32 33 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 889 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1000400000000000000000000000000000000003C60C100000000000001D400001F02100800000C8EE19A2E3FFE97C81600E81236677C088288293127E009D8202E6F988C2EE3C5FBDB863C28ECD613C8E827B0C0600E00400200020008000080040004001000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]carbamic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-pyrimidinyl]ethynyl]phenyl]methyl]carbamic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]carbamic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl-[[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]phenyl]methyl]carbamic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl-[[3-[2-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]pyrimidin-5-yl]ethynyl]phenyl]methyl]carbamic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl-[3-[2-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]pyrimidin-5-yl]ethynyl]benzyl]carbamic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H28ClFN4O3/c1-31(2,3)37(30(38)39)18-22-7-4-6-21(14-22)10-11-24-17-34-20-35-29(24)36-26-12-13-28(27(32)16-26)40-19-23-8-5-9-25(33)15-23/h4-9,12-17,20H,18-19H2,1-3H3,(H,38,39)(H,34,35,36) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PWCUZZOCBAQOSA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.1833966 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H28ClFN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)N(CC1=CC(=CC=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)N(CC1=CC(=CC=C1)C#CC2=CN=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.1833966 40 0 0 0 0 0 0 0 1 -1