69549879 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 9 9 8 8 8 8 7 7 7 7 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 7 1 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 16 16 17 17 18 18 18 19 20 20 21 22 22 24 24 24 25 25 26 27 27 28 28 29 29 26 30 16 49 23 25 20 50 21 11 12 13 14 15 18 21 12 15 12 19 16 31 32 33 34 35 36 37 38 17 39 40 19 22 20 41 42 44 24 43 23 23 45 46 47 48 26 27 28 29 51 30 52 30 53 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 20 5 24 18 43 2 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 4.5981 2.866 10.7243 2.866 3.732 2.866 8.1282 4.5981 6.358 7.2641 8.9923 7.2641 8.6315 7.6249 5.4641 9.8602 5.4641 4.5981 6.358 3.732 3.732 4.5981 3.732 2.866 2.866 3.732 2 3.732 2 2.866 8.5919 9.389 9.1673 8.9436 8.0958 7.0891 7.3128 8.1606 10.2606 9.4635 4.8101 5.2087 4.269 6.3509 4.5981 3.176 2.3291 2.556 11.2625 3.1951 1.4631 4.269 1.4631 1.405 4.405 -2.1292 0.405 -4.095 -1.595 -1.6192 -1.595 -1.6297 -0.0742 -2.1225 -1.1158 -0.7551 -2.4832 -1.095 -1.6258 -0.095 -2.595 0.4397 -3.095 -1.095 0.405 -0.095 -2.595 1.405 1.905 1.905 2.905 2.905 3.405 -2.5959 -2.599 -1.0671 -0.2193 -0.443 -2.1712 -3.019 -2.7953 -1.1524 -1.1494 -3.1776 -2.4873 -3.405 1.0596 1.025 -2.0581 -2.285 -3.1319 -1.8212 -4.405 1.595 3.215 3.215 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 9 9 10 10 15 17 17 20 21 22 25 25 26 27 28 29 15 21 12 15 12 19 17 19 22 5 23 23 26 27 28 29 30 30 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07BB9800000000000000000000000000000000000003C408000000000000081C000001F00000800000C14E19A0E3FB697081600A802337774028288293120A009D8206E4CD88E3EA2C4795E873C28ACC713D8A9A78040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)-dimethyl-ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-7-oxo-2-pyrido[2,3-d]pyrimidinyl]-(2-hydroxyethyl)-dimethylammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-(2,4-difluorophenoxy)-8-[(2<I>S</I>)-2-hydroxypropyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)-dimethylazanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)-dimethylazanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-[2,4-bis(fluoranyl)phenoxy]-7-oxidanylidene-8-[(2S)-2-oxidanylpropyl]pyrido[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)-dimethyl-azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-7-keto-pyrido[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)-dimethyl-ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H23F2N4O4/c1-12(28)11-25-18-13(10-23-20(24-18)26(2,3)6-7-27)8-17(19(25)29)30-16-5-4-14(21)9-15(16)22/h4-5,8-10,12,27-28H,6-7,11H2,1-3H3/q+1/t12-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HREOTHHRDKLYNB-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.16873655 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H23F2N4O4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)[N+](C)(C)CCO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)[N+](C)(C)CCO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.16873655 30 1 1 0 0 0 0 0 1 -1