70517506 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 17 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 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 3 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 13 14 14 15 15 16 16 16 17 17 17 20 20 21 21 23 23 24 24 24 25 25 26 28 28 28 29 29 29 58 19 26 28 27 29 11 12 16 14 15 18 18 20 18 22 19 24 44 22 50 51 13 30 31 14 32 33 15 34 35 36 37 38 39 17 19 40 41 42 43 21 23 22 25 26 45 46 47 48 27 49 27 52 53 54 55 56 57 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 16 5 17 19 40 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 5.6181 9.6832 1.4061 1.4061 8.8154 6.6682 4.9362 5.8022 11.2437 4.9362 8.3154 8.4501 7.3266 7.4945 6.5935 9.8126 10.3759 5.8022 10.2465 4.0702 4.0702 4.9362 3.1762 11.6776 3.1762 2.2702 2.2702 1.4099 0.5381 8.9079 8.2691 8.4964 9.0631 7.5531 6.8143 7.04 7.8045 6.2835 6.0011 9.5436 9.8637 10.7252 10.8882 11.593 3.1834 12.2362 11.9466 11.119 3.1834 5.4731 4.3993 2.0299 1.4123 0.7899 0.8461 0 0.2302 6.6181 0 8.2916 5.8515 3.8032 6.4897 5.8274 5.8274 4.3274 7.5401 2.8274 7.3557 5.5588 7.5047 5.264 6.8246 6.5644 5.7382 5.3274 7.4654 5.3274 4.3274 3.8274 5.862 8.441 3.7927 5.3482 4.3065 6.8515 4.2998 7.5384 7.974 4.9405 5.4664 8.0819 7.854 4.8423 4.7271 7.3615 6.6418 6.0058 5.3889 5.2259 6.0874 7.0278 6.482 8.172 8.9997 8.7101 3.1727 2.5174 2.5174 6.8491 7.4715 6.8539 4.838 4.6078 3.7617 0 8 8 8 8 3 8 8 8 8 8 8 8 7 7 8 8 16 20 20 21 21 23 25 26 18 20 18 22 17 21 23 22 25 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 524 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 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 00000371E07BB0000400000000000000000000000000000000003C4000000580000000B1F000001E00100000000C2CC19E0633F6F7C81400A803277274008288292122A00198A1BEEC988D6EA2C4F8FB94342A6ED21BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]-N-methyl-propanamide;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1,4-diazepan-1-yl]-N-methylpropanamide;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-<I>N</I>-methylpropanamide;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-N-methylpropanamide;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]-N-methyl-propanamide;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-1,4-diazepan-1-yl]-N-methyl-propionamide;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28N6O3.ClH/c1-12(18(26)21-2)24-6-5-7-25(9-8-24)19-22-14-11-16(28-4)15(27-3)10-13(14)17(20)23-19;/h10-12H,5-9H2,1-4H3,(H,21,26)(H2,20,22,23);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MWTFGFSXCYXIKM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.1989665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H29ClN6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)NC)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)NC)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.1989665 29 1 0 1 0 0 0 0 2 -1