68453582 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 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 15 16 17 18 20 20 20 21 21 22 23 23 23 24 24 25 25 25 26 27 27 28 28 29 29 26 30 13 46 17 24 21 25 16 11 12 16 15 19 36 12 19 19 22 13 31 32 14 20 33 18 22 21 23 34 17 18 35 37 38 39 40 41 42 43 44 45 26 27 47 48 49 28 29 50 30 51 30 52 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 13 3 11 20 33 3 1 15 8 23 21 34 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 4.5981 2.866 3.732 2.866 10.7282 2.866 4.5981 8.1282 6.358 7.2641 4.5981 5.4641 3.732 5.4641 8.9962 3.732 3.732 4.5981 7.2641 2.866 9.8602 6.358 9 2.866 11.5923 3.732 2 3.732 2 2.866 4.8101 5.2087 4.269 8.4604 4.5981 8.1258 3.176 2.3291 2.556 9.4599 10.2569 6.3509 9.62 9.0024 8.38 3.1951 11.2802 12.128 11.9043 1.4631 4.269 1.4631 1.405 4.405 -4.095 0.405 -1.1292 -1.595 -1.595 -1.6192 -1.6297 -0.0742 -2.595 -1.095 -3.095 -0.095 -1.1225 -1.095 -0.095 0.405 -1.1158 -2.595 -1.6258 0.4397 -0.1225 1.405 -1.6325 1.905 1.905 2.905 2.905 3.405 -3.1776 -2.4873 -3.405 -0.8104 1.025 -2.2392 -2.0581 -2.285 -3.1319 -2.0992 -2.1023 1.0596 -0.1249 0.4975 -0.1201 -4.405 -2.1682 -1.9446 -1.0968 1.595 3.215 3.215 8 8 8 8 8 8 8 3 8 8 5 8 8 8 8 8 8 8 8 7 7 9 9 10 10 12 13 14 14 15 16 17 24 24 26 27 28 29 12 16 12 19 19 22 14 3 18 22 8 17 18 26 27 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 626 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB9800000000000000000000000000000000000003C408000000000000081C000001F00100800000C3CE19A0E3FB697C81600A802337774028288293120A009D8A06E4CD88E3EA2C4795E873C28ACD713D8A9A78040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-[[(1S)-2-methoxy-1-methyl-ethyl]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)-8-(2-hydroxypropyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-[[(2<I>S</I>)-1-methoxypropan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]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-[[(2S)-1-methoxypropan-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)-8-(2-hydroxypropyl)-2-[[(1S)-2-methoxy-1-methyl-ethyl]amino]pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H22F2N4O4/c1-11(10-29-3)24-20-23-8-13-6-17(30-16-5-4-14(21)7-15(16)22)19(28)26(9-12(2)27)18(13)25-20/h4-8,11-12,27H,9-10H2,1-3H3,(H,23,24,25)/t11-,12?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DQCLIDXOJNLHFQ-PXYINDEMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.16091152 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22F2N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.4 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)COC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](COC)NC1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.16091152 30 2 1 1 0 0 0 0 1 -1