49789310 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 16 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 15 15 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 28 28 28 9 21 19 16 28 8 11 33 10 14 34 8 14 12 14 9 12 13 29 30 15 31 32 17 16 18 19 20 22 21 35 23 36 25 26 37 38 24 39 24 40 41 27 42 27 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 2 1 1 1 1 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 8.1424 3.732 4.5981 6.3301 4.5981 5.4641 6.3301 6.3301 7.1962 4.5981 5.4641 7.1962 3.732 5.4641 5.4641 3.732 8.1424 2.866 4.5981 6.3301 8.726 2.866 2 2 4.5981 6.3301 5.4641 4.5981 5.2087 4.8101 5.252 4.8535 6.8671 4.0611 8.335 2.866 6.8671 9.346 2.866 1.4631 1.4631 4.0611 6.8671 5.4641 5.2181 4.5981 3.9781 -0.5547 -3.25 4.25 -1.75 1.25 -0.25 1.25 -0.75 -0.25 2.25 -2.25 0.75 2.75 0.75 -3.25 3.75 1.0547 2.25 -3.75 -3.75 0.25 4.25 2.75 3.75 -4.75 -4.75 -5.25 5.25 2.1423 2.8326 -1.6674 -2.3577 -2.06 0.94 1.6441 1.63 -3.44 0.25 4.87 2.44 4.06 -5.06 -5.06 -5.87 5.25 5.87 5.25 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 9 12 13 13 15 15 16 17 18 19 20 22 23 25 26 9 21 8 14 12 14 9 12 17 16 18 19 20 22 21 23 25 26 24 24 27 27 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 487 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 00000371E07BA1004000000000000000000000000001200000003C608000000000005801FC00001F04100000000C0CC5DE0EB3F7B6C81408A4032662640083A8A9212AB04998BC3E6C988C2EA2E4F9DB84342C6EC013E8E82790C0200E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-[(2-fluorophenyl)methyl]-N2-[(2-methoxyphenyl)methyl]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-fluorophenyl)methyl]-N2-[(2-methoxyphenyl)methyl]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-fluorophenyl)methyl]-2-<I>N</I>-[(2-methoxyphenyl)methyl]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-fluorophenyl)methyl]-2-N-[(2-methoxyphenyl)methyl]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-fluorophenyl)methyl]-N2-[(2-methoxyphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorobenzyl)-[2-(o-anisylamino)thieno[3,2-d]pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19FN4OS/c1-27-18-9-5-3-7-15(18)13-24-21-25-17-10-11-28-19(17)20(26-21)23-12-14-6-2-4-8-16(14)22/h2-11H,12-13H2,1H3,(H2,23,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZDVQXGVZOVVMT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.12636058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19FN4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NCC4=CC=CC=C4F)SC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NCC4=CC=CC=C4F)SC=C3 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 2021.05.07 394.12636058 28 0 0 0 0 0 0 0 1 -1