70391547 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 8 8 8 8 8 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 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 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 20 20 21 21 22 22 23 24 24 26 26 27 27 28 28 29 29 30 32 32 33 34 34 34 35 35 35 36 36 36 37 37 18 21 20 23 17 30 34 31 35 36 67 37 68 13 14 17 15 16 19 19 22 19 25 25 55 56 15 38 39 16 40 41 42 43 44 45 18 20 46 47 48 23 26 24 27 29 25 28 32 49 30 50 31 51 33 52 31 33 53 54 57 58 59 60 61 62 37 63 64 65 66 1 1 1 1 2 1 1 1 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 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 18 1 17 20 46 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 67 68 10.9984 10.9984 9.2663 1.4061 1.4061 8.3991 5.801 8.4003 6.6682 4.9362 5.8022 4.9362 7.5343 8.4003 6.6682 7.5343 9.2663 10.1324 5.8022 10.1324 11.8644 4.0702 11.8644 4.0702 4.9362 12.7583 3.1762 3.1762 12.7583 2.2702 2.2702 13.6644 13.6644 1.4099 0.5381 7.5331 6.6671 7.9328 7.1358 8.6124 9.0109 6.4562 6.0577 7.1358 7.9328 10.1324 9.5218 9.9203 12.7512 3.1834 3.1834 12.7512 14.2001 14.2001 5.4731 4.3993 2.0299 1.4123 0.7899 0.8461 0 0.2302 7.9316 7.1346 6.2685 7.0656 8.936 5.2641 4.81 2.81 5.81 3.3342 1.2858 8.3058 8.8058 4.31 3.31 3.31 1.81 0.31 4.81 3.31 4.31 2.81 4.81 4.31 2.81 3.31 4.31 2.81 3.31 1.81 1.31 4.8447 3.3447 1.2753 2.7753 2.8308 1.7892 4.3308 3.2892 4.3341 1.7825 8.8058 8.3058 5.285 5.285 2.7274 3.4177 4.8926 4.2023 2.335 2.335 4.93 3.4177 2.7274 5.4646 3.9646 0.6554 2.1554 4.6429 2.9771 0 0 4.3318 4.9541 4.3365 2.3206 2.0904 1.2444 9.2807 9.2807 7.8308 7.8308 8.6158 8.4958 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 18 21 21 22 22 23 24 24 26 27 28 29 30 32 19 22 19 25 17 23 26 24 27 29 25 28 32 30 31 33 31 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000000000000000000000000000000000000003C7891020000000000B1F400001E00100800000C1CE19E0633F6F7481600A803277274028288292122A00998217EEC988F7EA6C4F9DF973C2AEEE61BDBE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethylene glycol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethane-1,2-diol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethane-1,2-diol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethane-1,2-diol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethane-1,2-diol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;ethylene glycol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H25N5O5.C2H6O2/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;3-1-2-4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);3-4H,1-2H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UDOGYKKRDWHNAM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 513.22234834 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H31N5O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 513.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC.C(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC.C(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 513.22234834 37 1 0 1 0 0 0 0 2 -1