68884765 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 66 67 68 69 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 30 30 31 32 32 33 34 34 34 35 35 35 18 29 34 31 35 11 17 48 16 18 49 17 19 17 20 18 23 50 19 27 28 12 13 16 36 14 15 37 14 38 39 15 40 41 42 43 44 45 46 47 21 21 22 24 25 51 29 30 26 52 26 53 54 55 56 57 58 59 60 32 31 61 33 33 62 63 64 65 66 67 68 69 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 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 63 64 65 66 67 68 69 11.5942 12.4603 15.9244 6.3981 10.7282 5.5321 4.666 12.4603 4.666 8.9962 7.2641 8.1301 8.9962 7.2641 8.1301 9.8622 5.5321 11.5942 4.666 3.8 3.8 2.9061 13.3263 2.9061 2 2 5.5321 3.8 13.3263 14.1923 15.0583 14.1923 15.0583 12.4603 16.7904 9.5331 6.7272 7.7316 8.5287 9.6067 9.2082 6.6535 7.0521 8.5287 7.7316 9.4637 10.2607 6.3981 10.7282 12.4603 2.9132 2.9132 1.4643 1.4643 5.2221 6.069 5.8421 3.49 3.2631 4.11 14.1923 14.1923 15.5953 11.8403 12.4603 13.0803 16.4804 17.3273 17.1004 -1.06 -1.56 0.44 1.94 0.44 0.44 1.94 0.44 -1.06 0.44 1.44 -0.06 1.44 0.44 1.94 -0.06 1.44 -0.06 -0.06 1.44 0.44 1.9747 -0.06 -0.0947 1.4608 0.4192 -1.56 -1.56 -1.06 0.44 -0.06 -1.56 -1.06 -2.56 -0.06 0.75 1.13 -0.5349 -0.5349 1.3323 2.0226 0.5477 -0.1426 2.415 2.415 -0.5349 -0.5349 2.56 1.06 1.06 2.5946 -0.7146 1.7729 0.1071 -2.0969 -1.87 -1.0231 -1.0231 -1.87 -2.0969 1.06 -2.18 -1.37 -2.56 -3.18 -2.56 -0.5969 -0.37 0.4769 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 19 20 20 21 22 23 23 24 25 29 30 31 32 17 19 17 20 21 21 22 24 25 29 30 26 26 32 31 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 659 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000D2CC19E0633F6F7C81400A803266274008288292122A00998A03F6C988E2EA2C4F9DB8534286ED61B58E827D0D0030E01000002000210001200000400042000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethoxyphenyl)-3-[[4-[[4-(dimethylamino)-2-quinazolinyl]amino]cyclohexyl]methyl]urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,5-dimethoxyphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H34N6O3/c1-32(2)24-20-7-5-6-8-21(20)29-25(31-24)28-18-11-9-17(10-12-18)16-27-26(33)30-22-15-19(34-3)13-14-23(22)35-4/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H2,27,30,33)(H,28,29,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MUHBWSWKVWFKMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.26923897 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H34N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)CNC(=O)NC4=C(C=CC(=C4)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)CNC(=O)NC4=C(C=CC(=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.26923897 35 0 0 0 0 0 0 0 1 -1