57119353 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 17 8 8 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 25 25 26 26 27 27 28 28 29 29 31 31 31 32 32 32 30 23 31 24 32 11 13 14 9 15 40 15 21 19 21 9 10 33 34 12 35 11 36 37 38 39 41 42 43 17 44 45 18 46 47 16 19 20 48 49 50 51 52 53 22 23 54 25 24 55 24 26 27 28 56 29 57 30 58 30 59 60 61 62 63 64 65 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 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 9 5 8 12 35 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 10.7282 2.868 2.868 8.9962 6.3981 7.2641 6.3981 7.2641 7.2641 8.1301 8.1301 8.1301 8.9962 9.8622 6.3981 5.532 9.8622 10.7282 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 2 2.8718 6.6535 7.052 7.2641 8.7407 8.3422 7.5195 7.9181 5.8611 8.4401 8.6671 7.8201 8.3856 8.7841 10.2607 9.4636 9.5522 10.3991 10.1722 10.4182 11.2651 11.0382 4.6453 4.6453 7.5932 8.9962 8.9962 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 4.75 1.2259 3.2742 -3.25 0.25 1.75 3.25 -1.25 -0.25 -1.75 -2.75 0.25 -4.25 -2.75 1.25 1.75 -4.75 -3.25 2.75 1.2153 2.75 3.2847 1.7292 2.7708 3.25 4.25 2.75 4.75 3.25 4.25 1.7225 4.2741 -1.1423 -1.8326 0.37 -1.8577 -1.1674 -2.6423 -3.3326 -0.06 -0.2869 0.56 0.7869 -4.1423 -4.8326 -2.275 -2.275 -5.2869 -5.06 -4.2131 -3.7869 -3.56 -2.7131 0.5954 3.9046 4.56 2.13 5.37 2.94 2.2606 2.0304 1.1844 4.2718 4.8941 4.2765 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 15 16 16 19 20 22 23 25 25 26 27 28 29 15 21 19 21 12 16 19 20 22 23 24 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000400000000000000000000000000000000003C6080000000000000B1F400001E02100000000C2EC19F2633F6F7C81400A003266264008288292127A00998A03EEE988D2EA2C5FBDB84342A6ED01BCAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N1-diethyl-pentane-1,4-diamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-N1,N1-diethylpentane-1,4-diamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-<I>N</I>-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-<I>N</I>,1-<I>N</I>-diethylpentane-1,4-diamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N1-diethyl-pentane-1,4-diamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]pentyl-diethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H33ClN4O2/c1-6-30(7-2)14-8-9-17(3)27-25-20-15-22(31-4)23(32-5)16-21(20)28-24(29-25)18-10-12-19(26)13-11-18/h10-13,15-17H,6-9,14H2,1-5H3,(H,27,28,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PSHKWCVSBMCBSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.2292040 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H33ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.2292040 32 1 0 1 0 0 0 0 1 -1