46947264 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 8 8 8 7 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 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 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 32 32 33 33 34 34 35 36 16 17 24 25 31 12 13 18 18 19 18 20 19 21 22 19 20 30 31 59 31 32 60 35 36 14 16 37 15 17 38 15 39 40 41 42 43 44 45 46 23 24 47 48 25 49 50 26 27 51 52 53 54 28 55 29 56 30 57 30 58 33 34 35 61 36 62 63 64 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 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 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 12 4 14 16 37 3 1 13 4 15 17 38 3 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 9.9277 12.5 5.5 11.5 11.5 10 11.5 10 5.5 4 2.5 11.9778 12.2366 13.3767 13.6356 10.7568 10.2034 11 11 9.5 12.5 11 8.5 13 11.5 8 8 7 7 6.5 5 3.5 2.5 4 2 3.5 12.0606 12.606 13.1818 13.9707 14.2295 13.8305 10.3509 11.1734 10.1983 9.5891 12.3923 13.0826 10.5251 10.5251 13.4749 13.4749 11.6077 10.9174 8.31 8.31 6.69 6.69 5.19 3.69 2.19 4.62 1.38 3.81 -3.446 4.0052 2.2731 -1.191 0.5411 -0.325 2.2731 1.4071 0.5411 1.4071 4.0052 -3.1395 -2.1736 -3.6483 -2.6824 -4.0052 -2.4847 -0.325 1.4071 0.5411 2.2731 3.1392 0.5411 3.1392 4.0052 -0.325 1.4071 -0.325 1.4071 0.5411 1.4071 2.2731 2.2731 3.1392 3.1392 4.0052 -3.754 -1.6756 -4.2369 -3.8261 -2.8602 -2.0939 -4.4739 -4.4643 -1.8647 -2.4009 1.6626 2.0611 3.5377 2.7406 2.7406 3.5377 4.6158 4.2172 -0.8619 1.944 -0.8619 1.944 0.0041 0.8702 1.7362 3.1392 3.1392 4.5421 8 8 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 11 11 12 13 23 23 26 27 28 29 32 32 33 34 18 19 18 20 19 20 35 36 14 15 26 27 28 29 30 30 33 34 35 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BF0000000000000000000000000000001600000003C58B162048000000001F000001E00100000000C28E19B063DD097C81400A802366774008280293102A009D8203864988A28E2C0D9D18724086C9402D8C82790D0030E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-morpholino-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-(4-pyridyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-(4-morpholinyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-yl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[4-morpholino-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-s-triazin-2-yl]phenyl]-3-(4-pyridyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WXUUCRLKXQMWRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.22843678 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H28N8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.22843678 36 2 0 2 0 0 0 0 1 -1