10660 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 57 58 59 60 61 17 8 8 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 30 32 33 31 10 13 21 22 14 24 25 15 22 23 21 22 30 16 31 43 15 31 11 12 34 17 19 18 20 14 35 36 37 38 16 21 26 39 27 40 28 41 29 42 44 45 46 47 48 49 50 51 52 32 53 33 54 32 55 33 56 57 58 59 60 61 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 5.9674 2.269 2.5716 0.8395 1.403 2.5716 1.7056 4.3838 4.3838 3.135 3.135 4.001 2.269 1.403 3.4376 3.4376 4.001 4.8671 2.269 4.001 2.5716 1.7056 2.5716 0.5369 2.269 4.001 5.7331 2.269 4.8671 0.8395 4.9674 3.135 5.7331 3.135 2.8796 2.481 0.7924 1.1909 4.538 4.8671 1.732 3.4641 4.5764 1.9516 2.5716 3.1916 0.8469 0 0.2269 2.579 2.8059 1.959 4.538 6.27 1.732 4.8671 1.1495 0.3026 0.5295 3.135 6.27 2.62 10.7386 4.62 1.62 13.2386 1.62 3.12 3.4247 1.8153 10.2386 9.2386 10.7386 11.7386 12.2386 2.12 3.12 8.7386 10.2386 8.7386 11.7386 3.62 2.12 0.62 13.7386 13.7386 7.7386 10.7386 7.7386 12.2386 3.62 2.62 7.2386 11.7386 10.8586 11.631 12.3213 12.3463 11.656 9.0486 9.6186 9.0486 12.0486 4.014 0.62 0 0.62 14.2756 14.0486 13.2017 13.2017 14.0486 14.2756 7.4286 10.4286 7.4286 12.8586 4.1569 3.93 3.0831 6.6186 12.0486 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 11 11 12 12 15 16 17 18 19 20 26 27 28 29 15 22 21 22 16 31 15 31 17 19 18 20 16 21 26 27 28 29 32 33 32 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 509 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000001600000003C608000000000005801D000001E02100000000C1CE19E0633B097C99400A8032772740082802DA710A0099901A85CC88A6E2AC079389730882CC72358A86780C0E00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzhydryloxy-N,N-dimethyl-ethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-1,3-dimethyl-7H-purine-2,6-dione;2-(diphenylmethyl)oxy-N,N-dimethylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzhydryloxy-<I>N</I>,<I>N</I>-dimethylethanamine;8-chloro-1,3-dimethyl-7<I>H</I>-purine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloranyl-1,3-dimethyl-7H-purine-2,6-dione;2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzhydryloxyethyl(dimethyl)amine;8-chloro-1,3-dimethyl-7H-purine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NFLLKCVHYJRNRH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.1880675 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H28ClN5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.1880675 33 0 0 0 0 0 0 0 2 -1