69146723 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 61 62 63 64 65 66 67 68 17 8 8 7 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 24 25 25 25 27 27 28 28 29 30 30 31 31 31 32 32 32 33 33 34 35 35 35 29 15 17 18 25 13 14 16 20 24 23 26 52 23 24 26 27 57 26 31 11 12 15 36 13 37 38 14 39 40 41 42 43 44 45 46 47 48 49 18 19 22 20 50 21 22 23 51 53 54 55 56 28 29 30 32 33 34 58 35 59 60 61 62 63 34 64 65 66 67 68 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 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 1 1 1 1 2 1 1 1 2 2 1 1 1 1 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 61 62 63 64 65 66 67 68 11.5367 5.4641 5.4641 2.866 8.9561 8.9446 9.8622 9.7932 10.6765 4.5981 3.732 4.5981 2.866 3.732 5.4641 2 6.3301 6.3301 7.1962 8.0622 8.0622 7.1962 8.9561 9.8622 5.4641 9.8047 10.6534 10.6418 11.5251 11.502 10.6881 9.77 12.3853 12.3737 11.5598 4.5981 3.3335 4.1306 5.2087 4.8101 2.2554 2.654 4.1306 3.3335 6.0747 5.6762 2.31 1.4631 1.69 7.1962 7.1962 8.4041 10.3979 4.8441 5.4641 6.0841 9.2527 11.4948 10.4828 10.0763 9.4663 9.2296 10.0738 12.9258 12.9071 11.8636 12.1003 11.256 -1.7824 1.7822 -0.2178 4.2822 1.8169 -1.2524 0.2614 -2.7623 -1.2724 3.2822 2.7822 4.2822 3.2822 4.7822 2.7822 4.7822 1.2822 0.2822 1.7822 1.2822 0.2822 -0.2178 -0.2525 1.303 -1.2178 -1.7624 -3.2723 -4.2722 -2.7823 -4.7822 -0.2725 -4.7622 -3.2923 -4.2922 0.2175 2.6622 2.3072 2.3072 4.1745 4.8648 3.3899 2.6996 5.2572 5.2572 2.6745 3.3648 5.3191 5.0922 4.2453 2.4022 -0.8378 -1.5562 1.6151 -1.2178 -1.8378 -1.2178 -3.0661 -5.4022 0.3125 -0.3731 -4.2217 -5.0659 -5.3027 -2.9886 -4.6084 -0.323 0.5212 0.7579 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 17 17 18 19 20 21 21 27 27 28 29 30 33 20 24 23 24 18 19 22 20 21 22 23 28 29 30 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 676 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000D0EE19E2637F6F7C81400A003266364008288293127A009D8203EEE988D2EA2C5FBDBC63C2AEEC01BCAE827B0D0130E20400122000240104080024400048020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]guanidine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-6-methylphenyl)-2-ethyl-3-[6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinyl]guanidine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-6-methylphenyl)-2-ethyl-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-6-methylphenyl)-2-ethyl-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloranyl-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chloro-6-methyl-phenyl)-2-ethyl-3-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]guanidine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H33ClN6O2/c1-5-28-26(31-24-17(2)7-6-8-20(24)27)32-25-19-13-22(34-4)23(14-21(19)29-16-30-25)35-15-18-9-11-33(3)12-10-18/h6-8,13-14,16,18H,5,9-12,15H2,1-4H3,(H2,28,29,30,31,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FGUSQOLBSYUJRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.2353520 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H33ClN6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN=C(NC1=C(C=CC=C1Cl)C)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN=C(NC1=C(C=CC=C1Cl)C)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.2353520 35 0 0 0 0 0 0 0 1 -1