11409972 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 9 9 9 8 8 7 7 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 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 28 28 29 29 30 30 31 31 32 32 34 35 35 37 38 38 38 25 25 25 27 33 34 13 14 17 15 16 18 26 27 57 27 28 58 34 37 36 38 64 36 37 15 39 40 16 41 42 43 44 45 46 19 47 48 20 49 50 21 22 51 52 53 23 25 24 54 26 55 26 56 29 30 31 59 32 60 33 61 33 62 35 36 63 65 66 67 68 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 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 9.0622 8.0622 7.0622 8.9282 10.6603 5.4641 3.732 9.7942 10.6603 12.3923 12.3923 13.2583 5.4641 4.5981 4.5981 3.732 6.3301 2.866 7.1962 2 8.0622 7.1962 8.9282 8.0622 8.0622 8.9282 9.7942 10.6603 11.5263 9.7942 11.5263 9.7942 10.6603 11.5263 11.5263 12.3923 13.2583 13.2583 5.6762 6.0747 4.9966 4.1996 4.1996 4.9966 3.52 3.1215 6.7287 5.9316 2.4675 3.2646 2.31 1.4631 1.69 6.6592 9.4651 8.0622 10.3312 11.1972 12.0632 9.2573 12.0632 9.2573 10.9893 11.8554 13.7953 12.9483 13.7953 13.5683 5.5 6.5 5.5 1 -3 4 3 2.5 1 -3 -6 -4.5 3 4.5 2.5 4 4.5 2.5 4 3 4.5 3 4 2.5 5.5 3 1.5 0 -0.5 -0.5 -1.5 -1.5 -2 -3.5 -4.5 -5 -3.5 -6.5 2.4174 3.1077 4.975 4.975 2.025 2.025 4.5826 3.8923 4.975 4.975 2.025 2.025 3.5369 3.31 2.4631 2.69 4.31 1.88 2.81 1.31 -0.19 -0.19 -1.81 -1.81 -4.81 -6.31 -3.19 -7.0369 -6.81 -5.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 12 19 19 21 22 23 24 28 28 29 30 31 32 34 35 34 37 36 37 21 22 23 24 26 26 29 30 31 32 33 33 35 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1800000000000000000000000000000000000003C788100000000000001D000001F00100000000C0CC19A1437F697C81400A802266374008288293122A009D8A03E6C988C6E22C4F9DB9E3C28EED41BC8E827B0C0800E88400040001000001080008000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[[6-(methylamino)-4-pyrimidinyl]oxy]phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODPGGGTTYSGTGO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 529.24130771 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H30F3N7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 529.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 529.24130771 38 0 0 0 0 0 0 0 1 -1