68453095 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 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 17 17 17 18 18 19 20 21 21 23 23 23 24 24 25 26 26 27 27 28 28 25 29 22 24 18 46 20 10 14 37 15 17 20 14 15 14 19 11 12 30 13 31 32 13 33 34 35 36 16 19 21 18 38 39 23 40 41 22 22 42 43 44 45 25 26 27 28 47 29 48 29 49 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 18 4 17 23 40 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 2.866 3.732 2.866 8.1282 4.5981 6.358 7.2641 8.9962 9.9611 9.2587 10.2236 7.2641 5.4641 5.4641 4.5981 3.732 6.358 3.732 4.5981 3.732 2.866 2.866 3.732 2 3.732 2 2.866 8.5057 9.7983 10.5593 9.4215 8.6604 10.8219 10.3864 8.1258 4.8101 5.2087 4.269 6.3509 4.5981 3.176 2.3291 2.556 3.1951 1.4631 4.269 1.4631 1.405 4.405 0.405 -4.095 -1.595 -1.6192 -1.595 -1.6297 -0.0742 -1.1225 -1.385 -0.1576 -0.4201 -1.1158 -1.095 -0.095 -2.595 -3.095 0.4397 -1.095 0.405 -0.095 -2.595 1.405 1.905 1.905 2.905 2.905 3.405 -0.7432 -1.9833 -1.5478 0.4407 0.0052 -0.5829 0.1781 -2.2392 -3.1776 -2.4873 -3.405 1.0596 1.025 -2.0581 -2.285 -3.1319 -4.405 1.595 3.215 3.215 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 7 7 8 8 9 9 15 16 16 18 20 21 24 24 25 26 27 28 15 20 14 15 14 19 16 19 21 4 22 22 25 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1800000000000000000000000006000000000003C408000000000000081C000001F00100800000C3CE19A0E3FB697C81600A802337774028288293120A009D8A06E4CD88E3EA2C4F95E873C28ACD713D8A9A78040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(cyclobutylamino)-6-(2,4-difluorophenoxy)-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 2-(cyclobutylamino)-6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-7-pyrido[2,3-d]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(cyclobutylamino)-6-(2,4-difluorophenoxy)-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 2-(cyclobutylamino)-6-(2,4-difluorophenoxy)-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-(cyclobutylamino)-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 2-(cyclobutylamino)-6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20F2N4O3/c1-11(27)10-26-18-12(9-23-20(25-18)24-14-3-2-4-14)7-17(19(26)28)29-16-6-5-13(21)8-15(16)22/h5-9,11,14,27H,2-4,10H2,1H3,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HEQSMGAMXUXSPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.15034684 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20F2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC4CCC4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NC4CCC4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.15034684 29 1 0 1 0 0 0 0 1 -1