68454048 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 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 21 21 22 23 24 25 25 25 26 26 27 28 28 29 29 30 30 27 31 13 48 16 49 18 50 22 26 20 14 15 20 12 19 36 15 19 19 24 13 18 32 21 33 16 34 35 17 25 37 23 24 38 39 22 40 41 42 23 43 44 45 46 47 27 28 29 30 51 31 52 31 53 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 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 12 9 13 18 32 1 1 13 3 12 21 33 1 1 16 4 14 25 37 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 4.5981 2.866 10.7282 3.732 9.868 2.866 2.866 4.5981 8.1282 6.358 7.2641 8.9962 9.8602 4.5981 5.4641 3.732 5.4641 9 7.2641 3.732 9.8564 3.732 4.5981 6.358 2.866 2.866 3.732 2 3.732 2 2.866 8.4604 9.8626 4.8101 5.2087 8.1258 4.269 8.7902 8.389 9.2364 9.854 10.4764 4.5981 6.3509 3.176 2.3291 2.556 11.2639 3.1951 9.8703 1.4631 4.269 1.4631 1.405 4.405 -1.1292 -4.095 0.3742 0.405 -1.595 -1.595 -1.6192 -1.6297 -0.0742 -1.1225 -1.6258 -2.595 -1.095 -3.095 -0.095 -0.1225 -1.1158 -1.095 -2.6258 -0.095 0.405 0.4397 -2.595 1.405 1.905 1.905 2.905 2.905 3.405 -0.8104 -1.0058 -3.1776 -2.4873 -2.2392 -3.405 0.4609 -0.2278 -2.6234 -3.2458 -2.6282 1.025 1.0596 -2.0581 -2.285 -3.1319 -1.4412 -4.405 0.9942 1.595 3.215 3.215 8 8 8 8 8 8 6 6 8 3 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 13 15 16 17 17 20 22 26 26 27 28 29 30 15 20 15 19 19 24 9 3 17 4 23 24 22 23 27 28 29 30 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB9800000000000000000000000000000000000003C408000000000000081C000001F00100800000C3CE19A0E3FB697C81600A802337774028288293120A009D8A06E4CD88E3EA2C4795E877C28ADD713D8A9A78040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]amino]-8-(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-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-8-(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<I>R</I>,3<I>R</I>)-1,3-dihydroxybutan-2-yl]amino]-8-(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-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-8-(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-[[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]amino]-8-(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-[[(1R,2R)-2-hydroxy-1-methylol-propyl]amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H22F2N4O5/c1-10(28)8-26-18-12(7-23-20(25-18)24-15(9-27)11(2)29)5-17(19(26)30)31-16-4-3-13(21)6-14(16)22/h3-7,10-11,15,27-29H,8-9H2,1-2H3,(H,23,24,25)/t10?,11-,15-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BIVFXITWSSDLAT-HUFXEGEASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.15582614 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22F2N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.4 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)NC(CO)C(C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]([C@@H](CO)NC1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.15582614 31 3 2 1 0 0 0 0 1 -1