67203741 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 16 8 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 18 19 19 19 22 22 23 23 23 24 24 25 25 26 26 27 27 28 16 17 11 12 8 9 10 13 20 41 15 20 20 21 21 51 52 11 29 30 12 31 32 13 33 34 35 36 37 38 39 40 15 16 18 17 19 21 23 42 43 22 44 45 24 25 46 47 48 26 49 27 50 28 53 28 54 55 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 9.8744 2 3.732 6.3301 8.0622 7.1962 8.0622 2.866 3.732 4.5981 2 2.866 5.4641 9.8744 8.9282 10.458 8.9282 10.1851 11.458 7.1962 8.0622 11.958 11.1636 12.958 11.458 13.458 11.958 12.958 3.2646 2.4675 3.9441 4.3426 4.9966 4.1996 1.788 1.3894 2.4675 3.2646 5.0656 5.8626 6.3301 10.1645 9.5713 12.0406 11.3504 11.2914 11.7703 11.0357 13.268 10.838 7.5252 8.5991 14.078 11.648 13.268 -0.4864 -0.1817 0.8183 1.3183 1.3183 -0.1817 -1.6817 1.3183 -0.1817 1.3183 0.8183 -0.6817 0.8183 1.123 0.8183 0.3183 -0.1817 2.0736 0.3183 0.8183 -0.6817 -0.5477 2.2798 -0.5477 -1.4138 -1.4138 -2.2798 -2.2798 1.7932 1.7932 -0.7643 -0.074 1.7932 1.7932 1.4009 0.7106 -1.1566 -1.1566 0.3434 0.3434 1.9383 2.6932 2.1609 0.5304 0.9289 1.6731 2.4076 2.8864 -0.0108 -1.4138 -1.9917 -1.9917 -1.4138 -2.8167 -2.8167 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 14 14 15 17 22 22 24 25 26 27 16 17 15 20 20 21 15 16 17 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0004000000000000000000000000001200000003C588000000000005801FC00001E04100000000C08E1DE0633F1B7C81408A4032662640083A0A92108B00998B42844988A6822E0D9D197240C689002F8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyl-7-ethyl-N2-(2-morpholinoethyl)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 7-ethyl-N2-[2-(4-morpholinyl)ethyl]-6-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyl-7-ethyl-2-<I>N</I>-(2-morpholin-4-ylethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-benzyl-7-ethyl-2-N-(2-morpholin-4-ylethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-N2-(2-morpholin-4-ylethyl)-6-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-6-benzyl-7-ethyl-thieno[3,2-d]pyrimidin-2-yl)-(2-morpholinoethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H27N5OS/c1-2-16-17(14-15-6-4-3-5-7-15)28-19-18(16)24-21(25-20(19)22)23-8-9-26-10-12-27-13-11-26/h3-7H,2,8-14H2,1H3,(H3,22,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ROROBVQHFIDLIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.19363168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H27N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(SC2=C1N=C(N=C2N)NCCN3CCOCC3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(SC2=C1N=C(N=C2N)NCCN3CCOCC3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.19363168 28 0 0 0 0 0 0 0 1 -1