70524462 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 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 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 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 18 18 18 19 19 19 20 20 21 22 23 23 24 24 25 27 27 27 28 28 28 15 49 25 27 26 28 12 13 17 9 14 38 17 20 17 21 21 52 53 10 11 29 12 30 31 13 32 33 34 35 36 37 15 39 40 16 41 18 19 42 43 44 45 46 47 48 22 23 22 24 25 50 26 51 26 54 55 56 57 58 59 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 15 1 14 16 41 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 12.4602 2.868 2.868 8.1301 10.7282 6.3981 7.2641 6.3981 9.8622 9.8622 8.9962 8.9962 8.1301 11.5942 12.4602 13.3263 7.2641 14.1923 13.3263 5.532 6.3981 5.532 4.6381 4.6381 3.732 3.732 2.8718 2 10.3991 10.0742 10.4728 9.3947 8.5976 8.5976 9.3947 7.9181 7.5195 10.7282 11.1957 11.9928 11.9233 13.8632 14.5023 14.7292 13.8823 12.7063 13.3263 13.9463 12.9972 4.6453 4.6453 6.935 5.8611 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 2.75 0.2742 -1.7742 0.25 1.75 0.25 -1.25 -2.75 1.25 0.25 1.75 -0.25 1.25 1.25 1.75 1.25 -0.25 1.75 0.25 -0.25 -1.75 -1.25 0.2847 -1.7847 -0.2292 -1.2708 1.2741 -1.2775 0.94 -0.3326 0.3577 2.225 2.225 -0.7249 -0.7249 1.8326 1.1423 2.37 0.7751 0.7751 2.06 0.94 1.2131 2.06 2.2869 0.25 -0.37 0.25 3.06 0.9046 -2.4046 -3.06 -3.06 1.2718 1.8941 1.2765 -0.7394 -0.9696 -1.8156 8 8 8 8 3 8 8 8 8 8 8 8 6 6 7 7 15 20 20 21 22 23 24 25 17 20 17 21 1 22 23 22 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 475 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C5880000000000000B1F000001E00100800000D3CE19E0633F6F7C81600A003266264008288292122A00198A03EEC988F3EA2C4F8DB84742A6ED01BDAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]amino]-3-methyl-butan-2-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl]amino]-3-methyl-2-butanol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]amino]-3-methylbutan-2-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]amino]-3-methylbutan-2-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4-yl]amino]-3-methyl-butan-2-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]amino]-3-methyl-butan-2-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H31N5O3/c1-12(2)16(26)11-22-13-5-7-25(8-6-13)20-23-15-10-18(28-4)17(27-3)9-14(15)19(21)24-20/h9-10,12-13,16,22,26H,5-8,11H2,1-4H3,(H2,21,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UTPKYUASUQTAKD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.24268987 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H31N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(CNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(CNC1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)O 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 2021.05.07 389.24268987 28 1 0 1 0 0 0 0 1 -1