70136208 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 17 17 8 8 8 8 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 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 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 22 24 26 26 27 28 28 28 29 29 30 31 32 32 34 34 34 30 33 17 50 18 19 20 28 31 34 11 12 16 23 27 25 26 53 25 27 13 35 36 14 37 38 15 39 40 15 41 42 43 44 17 45 46 18 47 48 49 20 21 24 23 51 23 24 25 52 29 30 54 55 56 57 31 58 32 33 33 59 60 61 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 17 3 16 18 47 3 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 8.9214 12.3853 3.732 5.4641 5.4641 12.4084 3.732 8.9561 8.9446 9.8622 3.732 2.866 2.866 2 2 4.5981 4.5981 5.4641 6.3301 6.3301 7.1962 8.0622 8.0622 7.1962 8.9561 9.8047 9.8622 5.4641 10.6765 9.7932 11.5367 10.6534 11.5251 13.2686 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 5.2087 4.8101 4.5981 6.0747 5.6762 3.732 7.1962 7.1962 8.4041 10.3979 4.8441 5.4641 6.0841 10.6837 10.6462 12.9524 13.8019 13.5848 -4.7472 -4.7873 1.2873 0.2873 -1.7127 -2.7874 3.2873 0.3219 -2.7473 -1.2336 4.2873 2.7873 4.7873 3.2873 4.2873 2.7873 1.7873 1.2873 -0.2127 -1.2127 0.2873 -1.2127 -0.2127 -1.7127 -1.7474 -3.2573 -0.1919 -2.7127 -2.7674 -4.2572 -3.2773 -4.7672 -4.2773 -3.2974 4.1796 4.8699 2.3123 2.3123 5.2622 5.2622 3.3949 2.7046 4.8699 4.1796 2.6796 3.3699 1.1673 1.1796 1.8699 0.6673 0.9073 -2.3327 -3.0511 0.1201 -2.7127 -3.3327 -2.7127 -2.1474 -5.3872 -3.8307 -3.6136 -2.7641 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 17 19 19 20 21 22 22 22 26 26 29 30 31 32 23 27 25 27 3 20 21 24 23 23 24 25 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 618 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 00000371E07BB8000600000000000000000000000000000000003C7881000000000000B1F400001E02100800000C1EE19E2637F6F7C81600A003266364008288293127E001D8203EEF988F3EE3C5FADBC63C2AEED01BDBE827B0D0130E206041020082481040C0820401049020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-quinazolin-7-yl]oxy-3-(1-piperidyl)propan-2-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-quinazolinyl]oxy]-3-(1-piperidinyl)-2-propanol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinazolin-7-yl]oxy-3-piperidin-1-ylpropan-2-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinazolin-7-yl]oxy-3-piperidin-1-ylpropan-2-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-[[2,4-bis(chloranyl)-5-methoxy-phenyl]amino]-6-methoxy-quinazolin-7-yl]oxy-3-piperidin-1-yl-propan-2-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-quinazolin-7-yl]oxy-3-piperidino-propan-2-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H28Cl2N4O4/c1-32-21-11-20(17(25)9-18(21)26)29-24-16-8-22(33-2)23(10-19(16)27-14-28-24)34-13-15(31)12-30-6-4-3-5-7-30/h8-11,14-15,31H,3-7,12-13H2,1-2H3,(H,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GWLMZFDEVNHWQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.1487608 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H28Cl2N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3Cl)Cl)OC)OCC(CN4CCCCC4)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3Cl)Cl)OC)OCC(CN4CCCCC4)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 89 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.1487608 34 1 0 1 0 0 0 0 1 -1