72201041 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 8 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 33 33 34 34 35 35 36 37 17 18 25 26 32 66 67 13 14 19 19 20 19 21 20 22 23 20 21 31 32 60 32 33 61 36 37 15 17 38 16 18 39 16 40 41 42 43 44 45 46 47 24 25 48 49 26 50 51 27 28 52 53 54 55 29 56 30 57 31 58 31 59 34 35 36 62 37 63 64 65 1 1 1 1 2 1 1 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 13 5 15 17 38 3 1 14 5 16 18 39 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 65 66 67 8.5477 11.12 4.12 6.4248 10.12 10.12 8.62 10.12 8.62 4.12 2.62 1.12 10.5978 10.8566 11.9967 12.2556 9.3768 8.8234 9.62 9.62 8.12 9.62 11.12 7.12 10.12 11.62 6.62 6.62 5.62 5.62 5.12 3.62 2.12 1.12 2.62 0.62 2.12 10.6806 11.226 11.8018 12.5907 12.8495 12.4505 8.9709 9.7934 8.8183 8.2091 9.145 9.145 11.0123 11.7026 10.2277 9.5374 12.0949 12.0949 6.93 6.93 5.31 5.31 3.81 2.31 0.81 3.24 0 2.43 6.9617 5.8878 3.7575 11.2087 9.4766 0 6.0125 7.7446 6.8785 9.4766 8.6106 7.7446 8.6106 11.2087 4.064 5.0299 3.5551 4.5211 3.1983 4.7188 6.8785 8.6106 7.7446 10.3426 9.4766 7.7446 11.2087 10.3426 8.6106 6.8785 8.6106 6.8785 7.7446 8.6106 9.4766 9.4766 10.3426 10.3426 11.2087 3.4495 5.5279 2.9666 3.3774 4.3433 5.1096 2.7296 2.7392 5.3387 4.8025 10.7412 9.9441 8.866 9.2646 11.8192 11.4207 9.9441 10.7412 9.1475 6.3416 9.1475 6.3416 7.2076 8.0736 8.9397 10.3426 10.3426 11.7456 0.31 0.31 8 8 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 9 12 12 13 14 24 24 27 28 29 30 33 33 34 35 19 20 19 21 20 21 36 37 15 16 27 28 29 30 31 31 34 35 36 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF8000000000000000000000000000001600000003C58B162048000000001F000001E00100800000C28E19B063DD097C81400A802366774008280293102A009D8203864988A28E2C0D9D18724086C9402D8C82790D0030E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[4-morpholino-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-s-triazin-2-yl]phenyl]-3-(4-pyridyl)urea;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28N8O3.H2O/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);1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BOLNDIDVFDIMCQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.23900147 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6=CC=NC=C6.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.23900147 37 2 0 2 0 0 0 0 2 -1