67203451 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 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 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 11 12 12 13 13 14 15 15 16 16 19 19 19 20 20 21 21 22 22 22 24 24 25 25 26 26 27 27 28 28 29 14 16 12 13 8 9 10 18 19 43 17 23 18 23 23 54 55 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 15 17 20 17 18 21 22 42 26 44 24 25 45 46 47 27 48 28 49 50 51 29 52 29 53 56 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 19 4 21 22 42 3 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 6.0812 11.1648 9.1648 4.269 4.269 3.403 2.5369 8.1648 9.6648 9.6648 7.6648 10.6648 10.6648 6.6648 6.0812 5.135 5.135 4.269 3.403 6.3919 3.403 2.5369 3.403 4.269 2.5369 7.3704 4.269 2.5369 3.403 7.5822 8.2725 9.7725 9.0822 9.0822 9.7725 8.2474 7.5572 11.2474 10.5572 10.5572 11.2474 3.403 4.8059 5.9778 2.8469 2 2.2269 4.8059 2 7.7845 7.563 4.8059 2 2.5369 2 3.403 0.9645 0.9032 0.9032 -0.2307 2.7693 1.2693 2.7693 0.9032 1.7693 0.0372 1.7693 1.7693 0.0372 1.7693 2.574 1.2693 2.2693 0.7693 -0.7307 3.5245 -1.7307 -0.2307 2.2693 -2.2307 -2.2307 3.7307 -3.2307 -3.2307 -3.7307 0.6912 0.2927 2.3798 1.9813 -0.1748 -0.5734 1.9813 2.3798 1.9813 2.3798 -0.5734 -0.1748 -0.1107 -0.5407 3.986 0.3062 0.0793 -0.7677 -1.9207 -1.9207 3.2693 4.3201 -3.5407 -3.5407 3.3893 2.4593 -4.3507 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 6 14 15 16 16 19 21 21 24 25 27 28 14 16 17 23 18 23 15 17 17 18 22 24 25 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 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 00000371E07BA0004000000000000000000000000001200000003C588000000000005801FC00001E04100000000C28E1DE0633F1B7C81408A4032662640083A0A92108B00998B42844988A2822E0D9D187240C689002F8C8271080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-morpholinoethyl)-N4-(1-phenylethyl)-7-vinyl-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-ethenyl-6-[2-(4-morpholinyl)ethyl]-N4-(1-phenylethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethenyl-6-(2-morpholin-4-ylethyl)-4-<I>N</I>-(1-phenylethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethenyl-6-(2-morpholin-4-ylethyl)-4-N-(1-phenylethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethenyl-6-(2-morpholin-4-ylethyl)-N4-(1-phenylethyl)thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-amino-6-(2-morpholinoethyl)-7-vinyl-thieno[3,2-d]pyrimidin-4-yl]-(1-phenylethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N5OS/c1-3-17-18(9-10-27-11-13-28-14-12-27)29-20-19(17)25-22(23)26-21(20)24-15(2)16-7-5-4-6-8-16/h3-8,15H,1,9-14H2,2H3,(H3,23,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MFRGILUMRYHPDS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.19363168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC2=NC(=NC3=C2SC(=C3C=C)CCN4CCOCC4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC2=NC(=NC3=C2SC(=C3C=C)CCN4CCOCC4)N 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 2021.05.07 409.19363168 29 1 0 1 0 0 0 0 1 -1