70136207 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 17 17 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 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 24 26 28 28 29 30 30 30 31 31 32 33 34 34 36 36 36 32 35 65 66 19 52 20 21 22 30 33 36 13 14 18 25 29 27 28 55 27 29 15 37 38 16 39 40 17 41 42 17 43 44 45 46 19 47 48 20 49 50 51 22 23 26 25 53 25 26 27 54 31 32 56 57 58 59 33 60 34 35 35 61 62 63 64 1 1 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 19 5 18 20 49 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 63 64 65 66 10.5433 14.0071 8.7175 0 5.3539 7.0859 7.0859 14.0303 5.3539 10.578 10.5664 11.484 5.3539 4.4879 4.4879 3.6218 3.6218 6.2199 6.2199 7.0859 7.952 7.952 8.818 9.684 9.684 8.818 10.578 11.4266 11.484 7.0859 12.2983 11.415 13.1585 12.2752 13.1469 14.8904 5.9645 5.5659 4.0893 4.8864 4.8864 4.0893 3.0112 3.4098 3.4098 3.0112 6.8305 6.432 6.2199 7.6965 7.298 5.3539 8.818 8.818 10.0259 12.0198 6.4659 7.0859 7.7059 12.3055 12.268 14.5743 15.4238 15.2066 9.7175 1 0.64 0.5999 12.6606 6.3303 6.6744 5.6744 3.6744 2.5998 8.6744 5.7091 2.6398 4.1536 9.6744 8.1744 10.1744 8.6744 9.6744 8.1744 7.1744 6.6744 5.1744 4.1744 5.6744 4.1744 5.1744 3.6744 3.6398 2.1299 5.1953 2.6745 2.6198 1.1299 2.1098 0.62 1.1099 2.0898 9.5668 10.2571 7.6995 7.6995 10.6494 10.6494 8.7821 8.0918 10.2571 9.5668 8.0668 8.7571 6.5544 6.5668 7.2571 6.0544 6.2944 3.0544 2.3361 5.5073 2.6745 2.0544 2.6745 3.2398 0 1.5565 1.7736 2.6231 12.6606 6.3303 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 12 19 21 21 22 23 24 24 24 28 28 31 32 33 34 25 29 27 29 5 22 23 26 25 25 26 27 31 32 33 34 35 35 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 4 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 00000371E07BB8000700000000000000000000000000000000003C7881000000000000B1F400001E02100800000C1EE19E2637F6F7C81600A003266364008288293127E001D8203EEF988F3EE3C5FADBC63C2AEED01BDBE827B0D0130E206041020082481040C0820401049020000000000000 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;dihydrochloride 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;dihydrochloride 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;dihydrochloride 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;dihydrochloride 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;dihydrochloride 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;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H28Cl2N4O4.2ClH/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);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NDAMAUSMTZTWST-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.099166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H30Cl4N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.3 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.Cl.Cl 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.Cl.Cl 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 2021.05.07 578.102116 36 1 0 1 0 0 0 0 3 -1