69549390 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 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 1 1 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 17 19 19 19 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 27 28 28 25 29 13 43 16 24 15 23 47 11 12 15 12 18 18 21 22 18 20 13 30 31 14 19 32 17 20 16 17 33 34 35 36 37 23 38 39 40 41 42 44 45 25 26 27 28 46 29 48 29 49 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 13 3 19 11 32 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 4.5981 2.866 3.732 2.866 2.866 10.7282 4.5981 6.358 8.1282 7.2641 4.5981 5.4641 3.732 5.4641 3.732 3.732 4.5981 7.2641 2.866 6.358 8.9962 8.1244 9.8602 2.866 3.732 2 3.732 2 2.866 4.8101 5.2087 4.269 4.5981 3.176 2.3291 2.556 6.3509 9.3965 8.5994 7.5044 8.122 8.7443 3.1951 9.4599 10.2569 1.4631 11.2639 4.269 1.4631 1.405 4.405 -4.095 0.405 -1.595 -1.1292 -1.595 -1.6297 -1.6192 -0.0742 -2.595 -1.095 -3.095 -0.095 -1.095 -0.095 0.405 -1.1158 -2.595 0.4397 -1.1225 -2.6191 -1.6258 1.405 1.905 1.905 2.905 2.905 3.405 -3.1776 -2.4873 -3.405 1.025 -2.0581 -2.285 -3.1319 1.0596 -0.6491 -0.646 -2.6168 -3.2391 -2.6215 -4.405 -2.0992 -2.1023 1.595 -1.4412 3.215 3.215 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 10 12 13 14 14 15 16 24 24 25 26 27 28 12 15 12 18 18 20 14 3 17 20 16 17 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 2019.06.18 611 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 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)-2-[2-hydroxyethyl(methyl)amino]-8-[(2S)-2-hydroxypropyl]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-[(2S)-2-hydroxypropyl]-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<I>S</I>)-2-hydroxypropyl]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-[(2S)-2-hydroxypropyl]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-[(2S)-2-oxidanylpropyl]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-[(2S)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20F2N4O4/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/h3-4,7-9,11,26-27H,5-6,10H2,1-2H3/t11-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KLSWSBWMUUUMHT-NSHDSACASA-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 2021.05.07 406.14526146 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H20F2N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.4 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)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)CCO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.14526146 29 1 1 0 0 0 0 0 1 -1