68883492 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 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 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 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 28 28 28 29 29 30 30 31 32 32 33 33 34 34 35 35 36 36 37 16 23 32 9 15 48 10 16 49 15 17 16 20 50 15 18 17 27 28 11 12 38 13 14 39 13 40 41 14 42 43 44 45 46 47 19 19 21 22 23 24 25 51 26 52 29 30 53 26 54 55 56 57 58 59 60 61 31 62 31 63 64 33 34 35 65 36 66 37 67 37 68 69 2 1 1 1 1 1 1 1 1 1 2 1 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 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 10.7282 11.5942 6.3981 9.8622 5.5321 11.5942 4.666 4.666 7.2641 8.9962 8.1301 7.2641 8.9962 8.1301 5.5321 10.7282 4.666 3.8 3.8 12.4603 2.9061 2.9061 12.4603 13.3263 2 2 5.5321 3.8 13.3263 14.1923 14.1923 11.5942 12.4603 10.7282 12.4603 10.7282 11.5942 6.7272 9.5331 8.5287 7.7316 6.6535 7.0521 9.6067 9.2082 7.7316 8.5287 6.3981 9.8622 11.5942 2.9132 2.9132 13.3263 1.4643 1.4643 5.2221 6.069 5.8421 3.49 3.2631 4.11 13.3263 14.7292 14.7292 12.9972 10.1913 12.9972 10.1913 11.5942 -0.25 0.25 0.25 -1.75 -1.25 -1.75 0.25 -2.75 -0.25 -1.25 0.25 -1.25 -0.25 -1.75 -0.25 -1.25 -1.75 -0.25 -1.25 -1.25 0.2847 -1.7847 -0.25 -1.75 -0.2292 -1.2708 -3.25 -3.25 0.25 -1.25 -0.25 1.25 1.75 1.75 2.75 2.75 3.25 -0.56 -0.94 0.7249 0.7249 -1.1423 -1.8326 -0.3577 0.3326 -2.225 -2.225 0.87 -2.37 -2.37 0.9046 -2.4046 -2.37 0.0829 -1.5829 -3.7869 -3.56 -2.7131 -2.7131 -3.56 -3.7869 0.87 -1.56 0.06 1.44 1.44 3.06 3.06 3.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 17 18 18 19 20 20 21 22 23 24 25 29 30 32 32 33 34 35 36 15 17 15 18 19 19 21 22 23 24 25 26 29 30 26 31 31 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C60C1820000000000B1F400001E00100000000C2CC19E0433F6F7C81400A803266274008288292122A00998A03F6C988E2EA2C4F9DB873C28ECD61358E82790C0000E00000000000210000001000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2-phenoxyphenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[4-(dimethylamino)-2-quinazolinyl]amino]cyclohexyl]-3-(2-phenoxyphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2-phenoxyphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2-phenoxyphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2-phenoxyphenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2-phenoxyphenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H32N6O2/c1-35(2)27-23-12-6-7-13-24(23)32-28(34-27)30-20-16-18-21(19-17-20)31-29(36)33-25-14-8-9-15-26(25)37-22-10-4-3-5-11-22/h3-15,20-21H,16-19H2,1-2H3,(H,30,32,34)(H2,31,33,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SEQRJJUJQRPINE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.25867428 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H32N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)NC4=CC=CC=C4OC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)NC4=CC=CC=C4OC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.25867428 37 0 0 0 0 0 0 0 1 -1