69315060 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 7 7 7 7 6 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 17 17 18 19 19 19 20 20 20 21 22 23 24 24 25 26 26 27 27 28 28 25 29 21 24 18 11 15 18 9 16 33 15 16 16 23 10 12 30 13 14 31 19 20 32 34 35 36 37 38 39 40 41 42 17 22 23 21 43 44 45 46 47 48 22 49 50 25 26 27 28 51 29 52 29 53 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 9 6 10 12 30 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 2.866 2.866 4.5981 8.1282 6.358 7.2641 8.9962 9.8602 4.5981 9 10.7282 9.8564 5.4641 7.2641 5.4641 3.732 3.732 5.4641 3.732 4.5981 6.358 2.866 3.732 2 3.732 2 2.866 8.4604 9.8626 4.5981 8.1258 9.62 9.0024 8.38 11.0361 11.2663 10.4203 9.2364 9.854 10.4764 3.422 3.1951 4.042 5.1541 6.001 5.7741 4.5981 6.3509 1.4631 4.269 1.4631 0.75 3.75 -0.25 -2.25 -2.25 -2.2742 -2.2847 -0.7292 -1.7775 -2.2808 -3.25 -0.7775 -1.7842 -3.2808 -1.75 -1.7708 -0.75 -1.75 -3.75 -3.75 -0.75 -0.25 -0.2153 0.75 1.25 1.25 2.25 2.25 2.75 -1.4654 -1.6608 -3.87 -2.8941 -0.7799 -0.1575 -0.7751 -2.3223 -1.4762 -1.246 -3.2784 -3.9008 -3.2832 -3.2131 -4.06 -4.2869 -4.2869 -4.06 -3.2131 0.37 0.4046 0.94 2.56 2.56 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 15 17 17 18 21 24 24 25 26 27 28 15 18 15 16 16 23 12 17 22 23 21 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1800000000000000000000000000000000000003C408000000000000081C000001F00100000000D2CC19A0C3FB697C81400A802337774028288293120A009D8A06E4CD88E2EA2C4795E873C28ACD713D8A9A78040000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-(1,2-dimethylpropylamino)-8-isopropyl-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-(3-methylbutan-2-ylamino)-8-propan-2-yl-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-(3-methylbutan-2-ylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,4-difluorophenoxy)-2-(3-methylbutan-2-ylamino)-8-propan-2-ylpyrido[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-(3-methylbutan-2-ylamino)-8-propan-2-yl-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-(1,2-dimethylpropylamino)-8-isopropyl-pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24F2N4O2/c1-11(2)13(5)25-21-24-10-14-8-18(20(28)27(12(3)4)19(14)26-21)29-17-7-6-15(22)9-16(17)23/h6-13H,1-5H3,(H,24,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JCNOEAIXESULRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.18673235 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24F2N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C)NC1=NC=C2C=C(C(=O)N(C2=N1)C(C)C)OC3=C(C=C(C=C3)F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C)NC1=NC=C2C=C(C(=O)N(C2=N1)C(C)C)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 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.18673235 29 1 0 1 0 0 0 0 1 -1