68485811 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 16 16 17 18 20 20 20 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 25 29 13 45 17 24 15 22 46 11 12 15 12 19 16 19 38 19 21 13 30 31 14 20 32 18 21 17 22 23 33 18 34 35 36 37 39 40 41 42 43 44 25 26 27 28 47 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 13 3 11 20 32 3 1 16 9 22 23 33 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 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 8.9962 3.732 4.5981 7.2641 2.866 6.358 9.8602 9 2.866 3.732 2 3.732 2 2.866 4.8101 5.2087 4.269 8.4604 4.5981 3.176 2.3291 2.556 8.1258 6.3509 9.4599 10.2569 9.62 9.0024 8.38 3.1951 11.2639 1.4631 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 -1.1225 -0.095 0.405 -1.1158 -2.595 0.4397 -1.6258 -0.1225 1.405 1.905 1.905 2.905 2.905 3.405 -3.1776 -2.4873 -3.405 -0.8104 1.025 -2.0581 -2.285 -3.1319 -2.2392 1.0596 -2.0992 -2.1023 -0.1249 0.4975 -0.1201 -4.405 -1.4412 1.595 3.215 3.215 8 8 8 8 8 8 8 3 8 8 8 3 8 8 8 8 8 8 8 7 7 8 8 10 10 12 13 14 14 15 16 17 24 24 25 26 27 28 12 15 12 19 19 21 14 3 18 21 17 23 18 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 3 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 00000371E07BB9800000000000000000000000000000000000003C408000000000000081C000001F00100800000C3CE19A0E3FB697C81600A802337774028288293120A009D8A06E4CD88E3EA2C4795E877C28ACD713D8A9A78040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-[(2-hydroxy-1-methyl-ethyl)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-(1-hydroxypropan-2-ylamino)-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-(1-hydroxypropan-2-ylamino)-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-(1-hydroxypropan-2-ylamino)-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-(1-oxidanylpropan-2-ylamino)-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-[(2-hydroxy-1-methyl-ethyl)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/C19H20F2N4O4/c1-10(9-26)23-19-22-7-12-5-16(29-15-4-3-13(20)6-14(15)21)18(28)25(8-11(2)27)17(12)24-19/h3-7,10-11,26-27H,8-9H2,1-2H3,(H,22,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IHSBNPPGVPOHRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 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)NC(C)CO)O SMILES Isomeric 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(C)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.14526146 29 2 0 2 0 0 0 0 1 -1