1401 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 73 74 75 76 77 78 79 8 8 8 7 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 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 27 27 27 29 30 30 31 32 32 33 33 34 35 36 37 37 37 38 38 38 26 34 37 35 38 11 14 15 16 23 66 17 26 67 25 26 68 23 28 25 28 23 31 12 39 40 13 41 42 16 43 44 18 45 46 19 47 48 49 50 20 21 22 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 25 29 30 28 29 31 69 32 33 70 35 71 34 72 36 36 73 74 75 76 77 78 79 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 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 70 71 72 73 74 75 76 77 78 79 6.3301 2.866 4.5981 15.0583 10.7263 4.5981 5.4641 8.9561 7.1962 9.8622 14.1904 13.3263 12.4583 15.9224 15.0622 11.5942 4.5981 16.7903 15.9301 4.5981 3.5981 5.5981 9.8622 6.3301 6.3301 5.4641 8.0622 8.0622 7.1962 5.4641 8.9561 5.4641 4.5981 3.732 4.5981 3.732 2 3.732 13.79 14.587 13.7266 12.9296 12.058 12.855 15.522 16.3191 14.8523 14.4512 11.9946 11.1975 17.0983 17.3285 16.4824 16.238 16.4682 15.6222 3.9781 4.5981 5.2181 3.5981 2.9781 3.5981 5.5981 6.2181 5.5981 10.7239 4.0611 4.9272 7.1962 8.949 6.001 4.5981 3.1951 2.31 1.4631 1.69 4.042 3.1951 3.422 -2.25 0.75 3.75 -0.2908 -0.7742 -2.25 -0.75 -0.7847 -0.75 0.7708 -0.7875 -0.2842 -0.7808 -0.7942 0.7091 -0.2775 -3.25 -0.2975 1.2058 -4.25 -3.25 -3.25 -0.2708 0.75 -0.25 -1.75 0.75 -0.25 1.25 1.25 1.2847 2.25 0.75 1.25 2.75 2.25 1.25 4.25 -1.2609 -1.264 0.1892 0.1923 -1.2542 -1.2573 -1.2676 -1.2707 1.2926 0.6038 0.1959 0.199 -0.8356 0.0104 0.2406 0.6677 1.5137 1.7439 -4.25 -4.87 -4.25 -2.63 -3.25 -3.87 -3.87 -3.25 -2.63 -1.3942 -1.94 -0.44 1.87 1.9046 2.56 0.13 2.56 1.7869 1.56 0.7131 4.7869 4.56 3.7131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 24 24 27 27 27 30 30 32 33 34 35 23 28 25 28 23 31 25 29 28 29 31 32 33 35 34 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C5880000000000000B1FC00001E00100000000C8CC19B063FB6DFC81400A802326774008288293120A001D8A02E4C988C2FE2C4F9DB8434286DD517C8E82790F0FE0E80000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)-7-pyrido[2,3-d]pyrimidinyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-<I>tert</I>-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-tert-butyl-3-[2-[4-(diethylamino)butylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DXCUKNQANPLTEJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.32708820 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H41N7O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.32708820 38 0 0 0 0 0 0 0 1 -1