69688507 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 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 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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 22 22 23 24 25 25 26 26 27 29 29 29 30 30 30 18 19 27 29 28 30 10 16 17 14 15 45 13 20 21 21 22 21 23 23 55 56 11 12 13 14 31 32 15 33 34 35 36 37 38 39 40 18 41 42 19 43 44 46 47 48 49 50 51 52 24 25 24 26 27 53 28 54 28 57 58 59 60 61 62 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 55 56 57 58 59 60 61 62 8.9942 2 2 8.9942 9.9942 7.2622 5.5301 6.3961 5.5301 8.9942 8.4942 9.9942 8.1282 8.9942 10.4942 8.1282 9.8602 8.1282 9.8602 7.2622 6.3961 4.6641 5.5301 4.6641 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 8.0193 8.0193 9.8866 10.5768 7.7297 8.5267 9.1019 8.4116 10.9692 10.9692 7.9162 7.5176 10.4708 10.0723 10.3042 7.5176 7.9162 10.0723 10.4708 7.8822 7.2622 6.6422 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -2.4795 0.5447 -1.5036 -0.4795 2.2526 0.5205 0.5205 -0.9795 -2.4795 0.5205 1.3865 0.5205 0.0205 2.2526 1.3865 -0.9795 -0.9795 -1.9795 -1.9795 1.5205 0.0205 0.0205 -1.4795 -0.9795 0.5552 -1.5142 0.0413 -1.0003 1.5446 -2.5036 1.7851 0.988 -0.0901 0.3085 -0.4544 -0.4544 2.8631 2.4646 0.988 1.7851 -0.3969 -1.0872 -1.0872 -0.3969 2.7895 -1.8718 -2.5621 -2.5621 -1.8718 1.5205 2.1405 1.5205 1.1751 -2.1341 -2.7895 -2.7895 1.5423 2.1646 1.547 -2.506 -3.1236 -2.5013 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 22 22 23 24 25 26 27 21 22 21 23 24 25 24 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 543 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C58B1000000000000B1F000001E00100000000C8CE19E0633F6F7C81400A003266264008288292122A00198A03EEC988F6EA2C4F8DB97342A6ED01BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N2-methyl-N2-[(4-morpholino-4-piperidyl)methyl]quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N2-methyl-N2-[[4-(4-morpholinyl)-4-piperidinyl]methyl]quinazoline-2,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-<I>N</I>-methyl-2-<I>N</I>-[(4-morpholin-4-ylpiperidin-4-yl)methyl]quinazoline-2,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-N-methyl-2-N-[(4-morpholin-4-ylpiperidin-4-yl)methyl]quinazoline-2,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N2-methyl-N2-[(4-morpholin-4-ylpiperidin-4-yl)methyl]quinazoline-2,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-[(4-morpholino-4-piperidyl)methyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H32N6O3/c1-26(14-21(4-6-23-7-5-21)27-8-10-30-11-9-27)20-24-16-13-18(29-3)17(28-2)12-15(16)19(22)25-20/h12-13,23H,4-11,14H2,1-3H3,(H2,22,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KADPQJYQPHTZCO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.25358890 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H32N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1(CCNCC1)N2CCOCC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CC1(CCNCC1)N2CCOCC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.25358890 30 0 0 0 0 0 0 0 1 -1