69373712 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 15 16 18 18 18 19 20 21 21 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 25 29 15 24 14 22 45 20 11 13 14 17 18 21 11 17 17 19 12 16 19 20 30 31 15 16 32 22 33 34 35 23 36 37 38 39 40 41 42 43 25 26 27 28 44 29 46 29 47 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 4.5981 2.866 2.866 2.866 10.7282 2.866 4.5981 8.1282 6.358 7.2641 5.4641 5.4641 4.5981 3.732 3.732 4.5981 7.2641 8.9962 6.358 3.732 8.1244 9.8602 3.732 2.866 3.732 2 3.732 2 2.866 4.8101 5.2087 4.5981 9.3965 8.5994 6.3509 7.5044 8.122 8.7443 9.4599 10.2569 3.112 3.732 4.352 1.4631 11.2639 4.269 1.4631 1.25 4.25 0.25 -1.75 -1.2842 -2.75 -1.75 -1.7742 -1.7847 -0.2292 -1.25 -0.25 -2.75 -1.25 -0.25 0.25 -1.2708 -1.2775 0.2847 -3.25 -2.7741 -1.7808 -4.25 1.25 1.75 1.75 2.75 2.75 3.25 -3.3326 -2.6423 0.87 -0.8041 -0.801 0.9046 -2.7718 -3.3941 -2.7765 -2.2542 -2.2573 -4.25 -4.87 -4.25 1.44 -1.5962 3.06 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 10 10 11 12 12 14 15 24 24 25 26 27 28 11 14 11 17 17 19 12 16 19 15 16 25 26 27 28 29 29 0 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 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07BB9800000000000000000000000000000000000003C408000000000000081C000001F00000800000C04E19A0E3FB697081600A802B37774028288293120A009D820EE4CD88E3EA2C4797E873C28ACC713D8A9A78040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-acetonyl-6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]pyrido[2,3-d]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-(2-oxopropyl)-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-(2-oxopropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-(2-oxopropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[2,4-bis(fluoranyl)phenoxy]-2-[2-hydroxyethyl(methyl)amino]-8-(2-oxidanylidenepropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-acetonyl-6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H18F2N4O4/c1-11(27)10-25-17-12(9-22-19(23-17)24(2)5-6-26)7-16(18(25)28)29-15-4-3-13(20)8-14(15)21/h3-4,7-9,26H,5-6,10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SHEVLYKIJYELNM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.12961139 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H18F2N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)N(C)CCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)N(C)CCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.12961139 29 0 0 0 0 0 0 0 1 -1