49792108 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 17 16 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 27 27 27 22 10 19 14 27 8 13 30 11 17 31 11 13 12 13 9 28 29 14 15 11 12 16 18 20 32 19 33 22 23 21 34 35 21 36 37 24 25 38 26 39 26 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 2 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 4.5981 8.1424 2.866 4.5981 6.3301 5.4641 6.3301 4.5981 3.732 7.1962 6.3301 7.1962 5.4641 2.866 3.732 8.1424 5.4641 2 8.726 2.866 2 4.5981 5.4641 3.732 4.5981 3.732 2 5.2087 4.8101 4.0611 6.8671 4.269 8.335 1.4631 9.346 2.866 1.4631 6.001 3.1951 4.5981 3.1951 1.69 1.4631 2.31 -1 -0.8047 1 1 -2 -0.5 1 2 2.5 -0.5 -1 0.5 0.5 2 3.5 0.8047 -2.5 2.5 -0 4 3.5 -2 -3.5 -2.5 -4 -3.5 0.5 1.8923 2.5826 0.69 -2.31 3.81 1.3941 2.19 -0 4.62 3.81 -3.81 -2.19 -4.62 -3.81 1.0369 0.19 -0.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 9 9 10 10 12 14 15 16 17 17 18 20 22 23 24 25 10 19 11 13 12 13 14 15 11 12 16 18 20 19 22 23 21 21 24 25 26 26 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 473 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 00000371E07BA0004400000000000000000000000001200000003C608000000000005801FC00001E06100000000C0EC5DE26B3F7B6C81408A4032662640083A8A9212FB04998BC3E6E988C2EE2E5FBDBC4342C6ED013E8E82790C0200E00000000000800100000000000100020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N4-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 [4-(2-chloroanilino)thieno[3,2-d]pyrimidin-2-yl]-o-anisyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17ClN4OS/c1-26-17-9-5-2-6-13(17)12-22-20-24-16-10-11-27-18(16)19(25-20)23-15-8-4-3-7-14(15)21/h2-11H,12H2,1H3,(H2,22,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FMDXAQXDRORWOF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.0811600 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17ClN4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NC4=CC=CC=C4Cl)SC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NC4=CC=CC=C4Cl)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 2021.05.07 396.0811600 27 0 0 0 0 0 0 0 1 -1