10453764 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 17 8 8 7 7 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 19 21 22 22 24 24 25 25 26 26 26 27 27 27 28 21 20 23 10 11 14 12 13 16 15 17 19 18 23 26 18 19 20 23 27 12 29 30 13 31 32 33 34 35 36 15 37 38 39 40 21 22 18 20 41 24 25 42 28 43 28 44 45 46 47 48 49 50 51 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 9.7225 3.732 2 7.1441 7.7654 5.5443 3.732 5.5443 2.866 8.1226 6.4763 8.4333 6.787 6.8335 5.855 8.0761 4.5981 4.5981 6.1279 3.732 9.0546 7.4083 2.866 9.3653 7.7189 3.732 2 8.6974 8.1432 8.7364 5.9294 6.0937 8.9802 8.8158 6.7664 6.1731 6.854 7.4473 5.8344 5.2411 6.7479 6.8016 9.972 7.3049 3.112 3.732 4.352 2.31 1.4631 1.69 8.89 2.3932 -0.8323 -3.8323 0.0797 1.9807 -2.0276 -3.8323 -3.637 -2.3323 0.2859 0.824 1.2364 1.7745 -0.8708 -1.077 2.9313 -2.3323 -3.3323 -2.8323 -1.8323 3.1375 3.6756 -3.3323 4.088 4.6261 -4.8323 -1.8323 4.8323 -0.3337 0.1986 1.116 0.3361 0.9444 1.7243 2.3942 1.8619 -1.4905 -0.9582 -0.4574 -0.9897 -2.8323 3.5477 4.2158 5.0875 -4.8323 -5.4523 -4.8323 -1.2954 -1.5223 -2.3692 5.4216 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 16 16 17 17 21 22 24 25 17 19 18 23 18 19 20 23 21 22 18 20 24 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 599 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000001600000003C588000000000005801C000001E0200000000080AC1962437F0970C1000A8012773740082802D3717A009D801A876C888682AC1DBB1D42088688722C8C8671000000000000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethyl-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethyl-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-[4-(2-chlorophenyl)piperazino]ethyl]-1,3-dimethyl-xanthine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NIDVDYQCGWISJZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.1571017 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23ClN6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.1571017 28 0 0 0 0 0 0 0 1 -1