13258921 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 8 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 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 18 18 20 20 21 21 22 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 15 16 24 22 27 23 28 10 11 14 12 13 15 14 17 14 19 19 44 45 12 32 33 13 34 35 36 37 38 39 16 40 41 18 20 19 21 22 42 23 43 23 25 26 29 46 30 47 48 49 50 51 52 53 31 54 31 55 56 2 1 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 1 1 1 1 1 1 2 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 10.7282 12.4602 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 11.5942 5.532 5.532 6.3981 4.6381 4.6381 3.732 3.732 13.3263 13.3263 14.1923 2.8718 2 14.1923 15.0583 15.0583 7.9181 7.5195 8.5976 9.3947 9.3947 8.5976 10.0742 10.4728 11.1957 11.9928 4.6453 4.6453 6.935 5.8611 12.7893 14.1923 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 14.1923 15.5953 15.5953 2.905 1.905 0.4292 -1.6192 0.405 1.405 0.405 -1.095 -2.595 1.405 -0.095 1.905 0.405 -0.095 1.905 1.405 -0.095 -1.095 -1.595 0.4397 -1.6297 -0.0742 -1.1158 1.405 0.405 1.905 1.4291 -1.1225 -0.095 1.405 0.405 1.9876 1.2973 -0.5699 -0.5699 2.38 2.38 -0.1776 0.5127 0.9301 0.9301 1.0596 -2.2496 -2.905 -2.905 0.095 2.525 1.4268 2.0491 1.4315 -0.5844 -0.8146 -1.6606 -0.715 1.715 0.095 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 17 17 18 18 20 21 22 24 24 25 26 29 30 14 17 14 19 18 20 19 21 22 23 23 25 26 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371E07BB8000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CE19E0633F6F7481400A803277274028288292122A00998207EEC988F6EA2C4F9DF973C2AEEC61BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenoxy-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-phenoxyethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-phenoxyethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-phenoxyethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenoxy-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-phenoxy-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25N5O4/c1-29-18-12-16-17(13-19(18)30-2)24-22(25-21(16)23)27-10-8-26(9-11-27)20(28)14-31-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NRCCKHYOMABEPC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.19065430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25N5O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)COC4=CC=CC=C4)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)COC4=CC=CC=C4)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.19065430 31 0 0 0 0 0 0 0 1 -1