69374203 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 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 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 17 19 20 21 21 21 22 23 23 23 24 25 25 25 26 26 27 28 28 29 29 30 30 24 27 31 14 48 19 26 16 24 49 12 13 16 17 18 24 13 18 18 22 14 32 33 15 23 34 20 22 19 21 35 36 20 37 25 38 39 40 41 42 43 44 45 46 47 27 28 29 30 50 31 51 31 52 1 1 1 1 1 1 1 2 1 1 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 1 1 2 1 1 2 1 2 1 1 1 14 4 12 23 34 3 1 24 1 7 9 44 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 9 4.5981 2.866 3.732 2.866 2.866 9.8602 4.5981 8.1282 6.358 7.2641 4.5981 5.4641 3.732 5.4641 3.732 8.1244 7.2641 3.732 4.5981 8.9884 6.358 2.866 8.9962 8.9846 2.866 3.732 2 3.732 2 2.866 4.8101 5.2087 4.269 7.5142 7.91 4.5981 9.5986 9.2027 6.3509 3.176 2.3291 2.556 8.9938 8.3646 8.9822 9.6046 3.1951 10.3984 1.4631 4.269 1.4631 -0.1225 1.405 4.405 -4.095 0.405 -1.595 -1.6258 -1.595 -1.6192 -1.6297 -0.0742 -2.595 -1.095 -3.095 -0.095 -1.095 -2.6191 -1.1158 -0.095 0.405 -3.1225 0.4397 -2.595 -1.1225 -4.1225 1.405 1.905 1.905 2.905 2.905 3.405 -3.1776 -2.4873 -3.405 -2.5091 -3.2009 1.025 -3.2325 -2.5407 1.0596 -2.0581 -2.285 -3.1319 -1.7425 -4.1201 -4.7425 -4.1249 -4.405 -1.3179 1.595 3.215 3.215 8 8 8 8 8 8 8 3 8 8 8 8 3 8 8 8 8 8 8 8 8 10 10 11 11 13 14 15 15 16 19 24 26 26 27 28 29 30 13 16 13 18 18 22 15 4 20 22 19 20 7 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 661 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9800002000000000000000000000000000000003C408000000000000081C000001F00200800000C14E19A0E3FB697081600A802337774028288293120A009D8206E4CD88E3EA2C4795E873C28ACC713D8A9A78040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propyl-amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylamino]-8-(2-hydroxypropyl)-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylamino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propylamino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2,4-bis(fluoranyl)phenoxy]-2-[[iodanyl(oxidanyl)methyl]-propyl-amino]-8-(2-oxidanylpropyl)pyrido[2,3-d]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-difluorophenoxy)-2-[[hydroxy(iodo)methyl]-propyl-amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21F2IN4O4/c1-3-6-26(19(23)30)20-24-9-12-7-16(31-15-5-4-13(21)8-14(15)22)18(29)27(10-11(2)28)17(12)25-20/h4-5,7-9,11,19,28,30H,3,6,10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYFCDYAQJMLKJZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.05756 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21F2IN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(C1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F)C(O)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(C1=NC=C2C=C(C(=O)N(C2=N1)CC(C)O)OC3=C(C=C(C=C3)F)F)C(O)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 546.05756 31 2 0 2 0 0 0 0 1 -1