52108762 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 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 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 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 26 26 26 27 27 27 13 26 7 8 11 9 10 12 12 15 12 16 15 23 40 9 28 29 10 30 31 32 33 34 35 13 14 18 19 36 17 17 21 22 20 37 20 38 39 24 41 25 42 27 43 44 25 45 46 47 48 49 50 51 52 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 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 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 52 9.8622 8.1301 6.3981 5.5321 4.666 4.666 8.1301 7.2641 7.2641 6.3981 8.9962 5.5321 9.8622 8.9962 4.666 3.8 3.8 10.7282 9.8622 10.7282 2.9061 2.9061 5.5321 2 2 10.7282 5.5321 8.3422 8.7407 7.6626 6.8656 6.8656 7.6626 6.186 5.7875 8.4592 11.2651 9.8622 11.2651 4.1291 2.9132 2.9132 6.1426 5.7441 1.4643 1.4643 10.4182 11.2651 11.0382 4.9121 5.5321 6.1521 0.75 1.75 0.75 -0.75 0.75 -2.25 0.75 2.25 0.25 1.75 2.25 0.25 1.75 3.25 -1.25 0.25 -0.75 2.25 3.75 3.25 0.7847 -1.2847 -2.75 0.2708 -0.7708 0.25 -3.75 0.1674 0.8577 2.725 2.725 -0.2249 -0.2249 2.3326 1.6423 3.56 1.94 4.37 3.56 -2.56 1.4046 -1.9046 -2.8577 -2.1674 0.5829 -1.0829 -0.2869 -0.06 0.7869 -3.75 -4.37 -3.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 11 11 13 14 15 16 16 17 18 19 21 22 24 12 15 12 16 13 14 18 19 17 17 21 22 20 20 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122A00998A03F6C988E6EA2C4F9DB9534286CD013D8E82790C0000E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-ethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N5O/c1-3-22-20-16-8-4-5-9-17(16)23-21(24-20)26-14-12-25(13-15-26)18-10-6-7-11-19(18)27-2/h4-11H,3,12-15H2,1-2H3,(H,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UWYKXCCYBHSVGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.20591044 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.20591044 27 0 0 0 0 0 0 0 1 -1