59829550 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 17 16 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 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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 17 18 19 19 21 21 22 22 23 23 24 25 26 26 26 27 27 28 28 28 29 29 20 15 17 12 13 27 28 29 52 10 11 14 14 20 16 20 23 26 45 12 30 31 13 32 33 34 35 36 37 15 16 18 18 19 38 21 22 24 39 25 40 24 25 41 42 27 43 44 46 47 29 48 49 50 51 1 1 1 1 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 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 2 5.5443 3.732 12.1279 14.6279 3.732 2.866 3.732 10.1279 2.866 4.5981 2.866 4.5981 3.732 4.5981 4.5981 6.1279 5.5443 7.1279 2.866 7.6279 7.6279 9.1279 8.6279 8.6279 10.6279 11.6279 13.1279 13.6279 2.654 2.2554 5.2087 4.8101 2.2554 2.654 4.8101 5.2087 5.7369 7.3179 7.3179 8.9379 8.9379 10.7356 10.0453 10.4379 11.5202 12.2105 13.0202 13.7105 13.7356 13.0453 14.9379 1.4325 -0.3722 -3.5675 2.1645 3.0306 -1.5675 -0.0675 1.4325 0.4325 -2.0675 -2.0675 -3.0675 -3.0675 -0.5675 -0.0675 0.9325 0.4325 1.2372 0.4325 0.9325 -0.4335 1.2985 0.4325 -0.4335 1.2985 1.2985 1.2985 2.1645 3.0306 -1.4849 -2.1752 -2.1752 -1.4849 -2.9598 -3.6501 -3.6501 -2.9598 1.8266 -0.9705 1.8355 -0.9705 1.8355 1.9091 1.5106 -0.1044 0.6879 1.0865 1.554 1.9525 3.6412 3.2426 3.5675 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 8 14 15 16 17 19 19 21 22 23 23 15 17 14 20 16 20 15 16 18 18 21 22 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 494 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BB0004400000000000000000000000001200000003C588000000000005801FC00001E06100800000C08E1DE0631F1B7C81608A4032662640083A0A9210AB04998BC3864988B3822E0D9D187240C689002FBC8271080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[4-(2-chloro-4-morpholino-thieno[3,2-d]pyrimidin-6-yl)anilino]ethoxy]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[4-[2-chloro-4-(4-morpholinyl)-6-thieno[3,2-d]pyrimidinyl]anilino]ethoxy]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]ethoxy]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[4-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)anilino]ethoxy]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[[4-(2-chloranyl-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl)phenyl]amino]ethoxy]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[4-(2-chloro-4-morpholino-thieno[3,2-d]pyrimidin-6-yl)anilino]ethoxy]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H23ClN4O3S/c21-20-23-16-13-17(29-18(16)19(24-20)25-6-10-28-11-7-25)14-1-3-15(4-2-14)22-5-9-27-12-8-26/h1-4,13,22,26H,5-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XCGIAUGOXTWGRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.1179395 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H23ClN4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=NC(=NC3=C2SC(=C3)C4=CC=C(C=C4)NCCOCCO)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCN1C2=NC(=NC3=C2SC(=C3)C4=CC=C(C=C4)NCCOCCO)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.1179395 29 0 0 0 0 0 0 0 1 -1