5328831 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 17 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 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 16 16 18 18 19 19 20 22 22 23 23 24 24 25 26 26 27 27 27 28 28 28 29 25 21 27 20 28 9 10 13 11 12 14 13 15 13 17 17 22 43 11 30 31 12 32 33 34 35 36 37 38 39 40 16 18 17 19 20 41 21 42 21 23 24 25 44 26 45 29 29 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 2 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 8.1301 2.868 2.868 8.1301 9.8622 6.3981 7.2641 6.3981 8.1301 8.9962 8.9962 9.8622 7.2641 10.7282 5.532 5.532 6.3981 4.6381 4.6381 3.732 3.732 7.2641 7.2641 8.1301 8.1301 8.9962 2 2.8718 8.9962 7.9181 7.5195 8.5976 9.3947 9.3947 8.5976 10.0742 10.4728 11.0382 11.2651 10.4182 4.6453 4.6453 5.8611 6.7272 8.1301 9.5331 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 9.5331 -3.75 0.2258 2.2742 2.25 3.25 2.25 0.75 -0.75 3.25 1.75 3.75 2.25 1.75 3.75 1.75 0.75 0.25 2.2847 0.2153 1.7708 0.7292 -1.25 -2.25 -0.75 -2.75 -1.25 0.7225 3.2741 -2.25 3.8326 3.1423 1.275 1.275 4.225 4.225 1.6674 2.3577 3.2131 4.06 4.2869 2.9046 -0.4046 -1.06 -2.56 -0.13 -0.94 1.2606 1.0304 0.1844 3.2718 3.8941 3.2765 -2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 15 15 16 16 18 19 20 22 22 23 24 25 26 13 15 13 17 16 18 17 19 20 21 21 23 24 25 26 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2633F6F7C81400A003266264008288292127A00998203EEE988D6EE2C5FBDB94342A6ED01BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methyl-1-piperazinyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-chlorophenyl)-[6,7-dimethoxy-2-(4-methylpiperazino)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24ClN5O2/c1-26-7-9-27(10-8-26)21-24-17-13-19(29-3)18(28-2)12-16(17)20(25-21)23-15-6-4-5-14(22)11-15/h4-6,11-13H,7-10H2,1-3H3,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APICIERXNBVOHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.1618527 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24ClN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC(=CC=C4)Cl)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC(=CC=C4)Cl)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 413.1618527 29 0 0 0 0 0 0 0 1 -1