70199123 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 35 35 8 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 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 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 18 19 19 20 20 21 21 23 23 24 24 25 27 27 27 28 28 28 53 54 16 25 27 26 28 12 13 16 14 15 17 17 19 17 22 20 43 44 22 45 46 14 33 34 15 35 36 29 30 31 32 18 20 37 38 21 23 39 40 22 24 25 41 26 42 26 47 48 49 50 51 52 1 1 2 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 1 1 2 1 1 1 2 1 1 1 1 2 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 5.7007 5.7007 9.2663 1.4061 1.4061 8.4003 6.6682 4.9362 5.8022 11.8644 4.9362 7.5343 8.4003 6.6682 7.5343 9.2663 5.8022 10.1324 4.0702 10.9984 4.0702 4.9362 3.1762 3.1762 2.2702 2.2702 1.4099 0.5381 6.4562 6.0577 7.1358 7.9328 7.9328 7.1358 8.6124 9.0109 9.7338 10.5309 11.3969 10.5998 3.1834 3.1834 12.4013 11.8644 5.4731 4.3993 2.0299 1.4123 0.7899 0.8461 0 0.2302 6.7007 6.7007 0 2.5186 10.8472 8.3713 6.323 9.3472 8.3472 8.3472 6.8472 9.3472 5.3472 9.8472 8.3472 9.3472 7.8472 9.8472 7.8472 9.3472 7.8472 9.8472 6.8472 6.3472 8.3818 6.3125 7.868 6.8264 9.3713 6.8197 9.9298 9.2395 7.3722 7.3722 10.3221 10.3221 7.7646 8.4548 8.8722 8.8722 10.3221 10.3221 9.0018 5.6926 9.6572 8.7272 5.0372 5.0372 9.3689 9.9913 9.3737 7.3578 7.1276 6.2816 0 2.5186 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 19 19 21 21 23 24 25 17 19 17 22 21 23 22 24 25 26 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 473 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000018000000000000000000000000000000003C5880000000000000B1F000001E00100000000C0CC19E0633F6F7481400A803277274008288292122A00198A13EEC988D6EAAC4F8DB94342A6ED61BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]propan-1-one;dihydrobromide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-1-propanone;dihydrobromide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]propan-1-one;dihydrobromide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]propan-1-one;dihydrobromide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-azanyl-1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]propan-1-one;dihydrobromide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]propan-1-one;dihydrobromide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H24N6O3.2BrH/c1-25-13-9-11-12(10-14(13)26-2)20-17(21-16(11)19)23-7-5-22(6-8-23)15(24)3-4-18;;/h9-10H,3-8,18H2,1-2H3,(H2,19,20,21);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MLCPQRDUVWNXIU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.04126 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H26Br2N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CCN)N)OC.Br.Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CCN)N)OC.Br.Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.04331 28 0 0 0 0 0 0 0 3 -1