11213558 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 9 8 8 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 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 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 19 19 20 21 22 23 23 24 24 25 25 26 27 30 31 32 32 32 33 33 33 34 34 34 30 13 17 14 26 33 27 34 28 32 14 18 41 18 20 20 22 44 23 29 47 22 29 29 31 14 15 16 35 36 37 38 39 40 18 19 21 42 21 43 30 24 25 27 45 26 46 28 28 31 48 49 50 51 52 53 54 55 56 57 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 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 9.7922 13.3301 15.0621 4.5923 2.8718 2.8641 13.3301 11.5701 9.8 6.3359 8.0679 7.1961 14.1961 14.1961 15.1961 14.6961 12.4641 12.4641 11.5701 10.664 10.664 8.932 5.4679 4.6038 5.4641 4.5961 3.7359 3.732 7.2 8.9282 8.0602 2 3.7243 2.8757 15.1961 15.8161 15.1961 15.233 15.0061 14.1592 13.3301 11.5773 10.1283 9.8023 4.6062 5.9998 6.3383 8.0578 1.6879 1.4643 2.3121 4.0323 3.1862 3.4164 2.2557 2.878 3.4956 0.775 0.7992 -1.2008 1.755 -1.2517 0.7483 -1.2008 -1.2355 -1.225 -1.2383 -1.2316 0.265 0.2992 -0.7008 0.2992 1.1652 0.2992 -0.7008 0.8339 -0.7216 0.32 -0.7283 -0.7416 -1.245 0.2583 0.755 -0.7483 0.2517 -0.735 0.2717 0.7684 0.245 2.2516 -2.2516 -0.3208 0.2992 0.9192 0.8552 1.7022 1.4752 -1.8208 1.4538 0.6321 -1.845 -1.865 0.5704 -1.8583 1.3884 0.7807 -0.0671 -0.2907 2.7898 2.5596 1.7135 -2.254 -2.8716 -2.2493 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 17 17 19 20 22 23 23 24 25 26 27 30 18 20 22 29 29 31 18 19 21 21 30 24 25 27 26 28 28 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 691 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB9000000000000000000000000000000000000003C58B1000000000000B1F000001F00100000000C4CC1920E3FF696C81400A800377774068288293162A009D8217FEC988F2FE2C4F9DF873C2AEFD51FDAE827B0700F000040000A000040000080001400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4<I>H</I>-pyrido[3,2-b][1,4]oxazin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-fluoranyl-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NHHQJBCNYHBUSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.17139602 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23FN6O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.17139602 34 0 0 0 0 0 0 0 1 -1