49791464 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 16 8 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 14 14 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 23 10 22 20 23 7 8 24 15 17 30 8 15 11 15 9 14 10 13 18 11 19 13 16 21 25 16 26 27 20 28 29 31 32 33 22 34 35 36 38 39 40 37 41 42 43 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 7.2764 2.866 5.4641 3.732 4.5981 5.4641 4.5981 5.4641 3.732 6.3301 6.3301 2.866 2.866 4.5981 4.5981 3.732 3.732 3.732 7.2764 2.866 2 7.86 2 6.001 2.3291 5.135 3.732 4.3426 3.9441 3.1951 4.352 3.732 3.112 7.469 2.2554 2.654 8.48 1.69 1.4631 2.31 2.31 1.4631 1.69 -0.8047 3.5 -2 1 -0.5 1 -2.5 -1 -2 -0.5 0.5 -3.5 -2.5 -3.5 0.5 -4 2 -1 0.8047 2.5 -4 -0 4 -2.31 -2.19 -3.81 -4.62 1.8923 2.5826 0.69 -1 -0.38 -1 1.394 2.6077 1.9174 -0 -3.4631 -4.31 -4.5369 4.5369 4.31 3.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 8 9 10 11 12 12 14 19 10 22 8 15 11 15 9 14 10 13 11 19 13 16 16 22 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001200000003C400000000000005801FC00001E04100000000C08E5DE06B3F1B6C81408A4032662640083A0A9210AB04998BC3864988A28E2E0D9D185240C689002F8C8271080400E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(2,4-dimethylphenyl)-N2-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(2,4-dimethylphenyl)-N2-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>N</I>-(2,4-dimethylphenyl)-2-<I>N</I>-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-N-(2,4-dimethylphenyl)-2-N-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(2,4-dimethylphenyl)-N2-(2-methoxyethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(2,4-dimethylanilino)thieno[3,2-d]pyrimidin-2-yl]-(2-methoxyethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N4OS/c1-11-4-5-13(12(2)10-11)19-16-15-14(6-9-23-15)20-17(21-16)18-7-8-22-3/h4-6,9-10H,7-8H2,1-3H3,(H2,18,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UALUJSADQCABIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.13578245 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC2=NC(=NC3=C2SC=C3)NCCOC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)NC2=NC(=NC3=C2SC=C3)NCCOC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.13578245 23 0 0 0 0 0 0 0 1 -1