69081683 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 70 71 72 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 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 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26 27 27 27 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 17 28 33 10 16 51 15 17 52 16 18 16 19 17 22 53 18 26 27 11 12 15 39 13 14 40 13 41 42 14 43 44 45 46 47 48 49 50 20 20 21 23 24 54 28 29 25 55 25 56 57 58 59 60 61 62 63 30 31 64 32 65 32 66 67 34 35 36 68 37 69 38 70 38 71 72 2 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 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 70 71 72 11.5942 12.4603 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 14.1923 15.0583 15.0583 12.4603 11.5942 13.3263 11.5942 13.3263 12.4603 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 15.5953 11.0573 13.8632 11.0573 13.8632 12.4603 -0.06 -0.56 2.94 1.44 1.44 2.94 1.44 -0.06 1.44 2.44 0.94 2.44 1.44 2.94 0.94 2.44 0.94 0.94 2.44 1.44 2.9747 0.94 0.9053 2.4608 1.4192 -0.56 -0.56 -0.06 1.44 -0.56 0.94 -0.06 -1.56 -2.06 -2.06 -3.06 -3.06 -3.56 1.75 2.13 0.4651 0.4651 2.3323 3.0226 1.5477 0.8574 3.415 3.415 0.4651 0.4651 3.56 2.06 2.06 3.5946 0.2854 2.7729 1.1071 -1.0969 -0.87 -0.0231 -0.0231 -0.87 -1.0969 2.06 -1.18 1.25 -0.37 -1.75 -1.75 -3.37 -3.37 -4.18 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 6 6 18 19 19 20 21 22 22 23 24 28 29 30 31 33 33 34 35 36 37 16 18 16 19 20 20 21 23 24 28 29 25 25 30 31 32 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 724 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C60C1820000000000B1F400001E00100000000D2CC19E0433F6F7C81400A803266274008288292122A00998A03F6C988E2EA2C4F9DB873C28ECD61358E82790C0000E00000000000210001000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-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]methyl]-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]methyl]-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]methyl]-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]methyl]-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]methyl]-3-(2-phenoxyphenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H34N6O2/c1-36(2)28-24-12-6-7-13-25(24)33-29(35-28)32-22-18-16-21(17-19-22)20-31-30(37)34-26-14-8-9-15-27(26)38-23-10-4-3-5-11-23/h3-15,21-22H,16-20H2,1-2H3,(H2,31,34,37)(H,32,33,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IQMUAFQGNYKTCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.27432435 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H34N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 510.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)CNC(=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)CNC(=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 2021.10.14 510.27432435 38 0 0 0 0 0 0 0 1 -1