69477889 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 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 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 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 29 29 29 30 31 31 32 33 33 33 34 34 34 17 24 33 30 34 10 16 45 11 17 46 16 18 17 21 47 16 19 18 28 29 12 13 35 14 15 36 14 37 38 15 39 40 41 42 43 44 20 20 22 23 24 25 26 48 27 49 31 30 50 27 51 52 53 54 55 56 57 58 32 32 59 60 61 62 63 64 65 66 2 1 1 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 10.7282 13.3263 13.3263 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 13.3263 12.4603 2 2 5.5321 3.8 13.3263 14.1923 14.1923 14.1923 14.1923 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 11.9233 1.4643 1.4643 5.2221 6.069 5.8421 3.49 3.2631 4.11 14.7292 14.7292 13.8823 14.7292 14.5023 14.5023 14.7292 13.8823 0.5 -2 2 1 -1 -0.5 -1 1 -2 0.5 -0.5 1 -0.5 0.5 -1 0.5 -0.5 -1 0.5 -0.5 -0.5 1.0347 -1.0347 -1 0.5 0.5208 -0.5208 -2.5 -2.5 1 -0.5 0.5 -2.5 2.5 0.19 -0.19 1.475 1.475 -0.3923 -1.0826 0.3923 1.0826 -1.475 -1.475 1.62 -1.62 -1.62 1.6546 -1.6546 0.81 0.8329 -0.8329 -3.0369 -2.81 -1.9631 -1.9631 -2.81 -3.0369 -0.81 0.81 -3.0369 -2.81 -1.9631 1.9631 2.81 3.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 18 19 19 20 21 21 22 23 24 25 26 30 31 16 18 16 19 20 20 22 23 24 25 26 27 31 30 27 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 644 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C2CC19E0633F6F7C81400A803266274008288292122A00998A03F6C988E2EA2C4F9DB8534286ED61B58E827D0D0030E01000002000210000201000400042000000000000000 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]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]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]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]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]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]urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H32N6O3/c1-31(2)23-19-7-5-6-8-20(19)28-24(30-23)26-16-9-11-17(12-10-16)27-25(32)29-21-15-18(33-3)13-14-22(21)34-4/h5-8,13-17H,9-12H2,1-4H3,(H,26,28,30)(H2,27,29,32) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VBYSRGUPONZRTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.25358890 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H32N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=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)NC(=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 2021.05.07 464.25358890 34 0 0 0 0 0 0 0 1 -1