56460561 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 13 13 13 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 28 28 28 29 29 29 27 25 28 26 29 9 10 13 11 12 14 14 16 14 20 20 46 47 11 30 31 12 32 33 34 35 36 37 15 38 39 17 18 19 21 23 40 24 41 20 22 25 42 26 43 27 44 27 45 26 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 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 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 14.1923 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 8.9962 9.8622 8.1301 8.9962 10.7282 7.2641 11.5942 5.532 11.5942 12.4602 5.532 6.3981 4.6381 4.6381 12.4602 13.3263 3.732 3.732 13.3263 2.8718 2 9.3947 8.5976 10.0742 10.4728 7.9181 7.5195 8.5976 9.3947 11.1267 10.3297 11.0573 12.4602 4.6453 4.6453 12.4602 13.8632 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 0.405 0.9292 -1.1192 1.905 0.905 0.905 -0.595 -2.095 2.405 0.905 1.905 0.405 2.405 0.405 1.905 0.405 0.905 2.405 -0.595 -1.095 0.9397 -1.1297 0.405 1.905 0.4258 -0.6158 0.905 1.9291 -0.6225 2.88 2.88 0.3224 1.0127 2.4876 1.7973 -0.0699 -0.0699 2.88 2.88 0.595 3.025 1.5596 -1.7496 -0.215 2.215 -2.405 -2.405 1.9268 2.5491 1.9315 -0.0844 -0.3146 -1.1606 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 17 18 19 19 21 22 23 24 25 14 16 14 20 17 18 19 21 23 24 20 22 25 26 27 27 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 513 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2633F6F7481400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[4-(4-chlorobenzyl)piperazino]-6,7-dimethoxy-quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24ClN5O2/c1-28-18-11-16-17(12-19(18)29-2)24-21(25-20(16)23)27-9-7-26(8-10-27)13-14-3-5-15(22)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZKKBEDWSNSXCA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.1618527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.1618527 29 0 0 0 0 0 0 0 1 -1