5328833 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 57 58 59 60 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 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 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 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 27 27 28 28 29 29 30 31 31 32 32 32 33 33 33 34 30 25 32 26 33 9 10 13 11 12 14 14 17 14 19 19 27 50 11 35 36 12 37 38 39 40 41 42 15 16 20 43 21 44 18 22 19 23 24 45 24 46 25 47 26 48 49 26 28 29 30 51 31 52 34 34 53 54 55 56 57 58 59 60 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 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 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 54 55 56 57 58 59 60 8.1301 2.868 2.868 9.8622 8.1301 6.3981 7.2641 6.3981 9.8622 8.9962 8.9962 8.1301 10.7282 7.2641 10.7282 11.5942 5.532 5.532 6.3981 11.5942 12.4602 4.6381 4.6381 12.4602 3.732 3.732 7.2641 7.2641 8.1301 8.1301 8.9962 2.8718 2 8.9962 10.0742 10.4728 9.3947 8.5976 8.5976 9.3947 7.9181 7.5195 10.1913 11.5942 11.5942 12.9972 4.6453 4.6453 12.9972 5.8611 6.7272 8.1301 9.5331 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 9.5331 -4.5 1.5241 -0.5242 2.5 1.5 1.5 0 -1.5 1.5 3 1 2.5 3 1 4 2.5 1 0 -0.5 4.5 3 1.5347 -0.5347 4 1.0208 -0.0208 -2 -3 -1.5 -3.5 -2 2.5241 -0.0275 -3 0.9174 1.6077 3.475 3.475 0.5251 0.5251 3.0826 2.3923 4.31 1.88 5.12 2.69 2.1546 -1.1546 4.31 -1.81 -3.31 -0.88 -1.69 2.5218 3.1441 2.5265 0.5106 0.2804 -0.5656 -3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 13 13 15 16 17 17 18 18 20 21 22 23 25 27 27 28 29 30 31 14 17 14 19 15 16 20 21 18 22 19 23 24 24 25 26 26 28 29 30 31 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 630 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000000000000003C78C1020000000000B1F400001E02100000000C0EC19E2633F6F7C81400A003266264008288292127A00998203EEE988D6EE2C5FBDB94342A6ED01BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-phenylpiperazin-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-phenyl-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-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazino)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H26ClN5O2/c1-33-23-16-21-22(17-24(23)34-2)29-26(30-25(21)28-19-8-6-7-18(27)15-19)32-13-11-31(12-14-32)20-9-4-3-5-10-20/h3-10,15-17H,11-14H2,1-2H3,(H,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ISUCGPXEDXWPBD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.1775028 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26ClN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4)NC5=CC(=CC=C5)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4)NC5=CC(=CC=C5)Cl)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 2021.10.14 475.1775028 34 0 0 0 0 0 0 0 1 -1