1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione

C92H74F10N24O11 — CID 161475980

IUPAC1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione
SMILESC=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F.CC(=O)n1c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2c(=O)n1C.Cc1cc(=O)c2c(=O)[nH]c(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2o1.Cc1ccc(C2=Nc3nc(-c4cc(-c5ccon5)n(Cc5ccccc5F)n4)ncc3C(C)(C)O2)cc1.[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C28H23FN6O2.C22H13F7N6O2.C21H16FN7O3.C21H14FN5O4.4H2/c1-17-8-10-18(11-9-17)27-32-25-20(28(2,3)37-27)15-30-26(31-25)23-14-24(22-12-13-36-34-22)35(33-23)16-19-6-4-5-7-21(19)29;1-11-20(21(24,25)26,22(27,28)29)37-17-9-30-18(32-19(17)31-11)15-8-16(14-6-7-36-34-14)35(33-15)10-12-4-2-3-5-13(12)23;1-12(30)29-20-14(21(31)27(29)2)10-23-19(24-20)17-9-18(16-7-8-32-26-16)28(25-17)11-13-5-3-4-6-15(13)22;1-11-8-17(28)18-20(29)23-19(24-21(18)31-11)15-9-16(14-6-7-30-26-14)27(25-15)10-12-4-2-3-5-13(12)22;;;;/h4-15H,16H2,1-3H3;2-9H,1,10H2,(H,30,31,32);3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,23,24,29);4*1H/i;;;;4*1+1
InChIKeyWDSJHYIUAHAPIU-DZAJDSGJSA-N
MW1885.77 g/mol
LogP17.57
Rot. Bonds17

About 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione

1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione (PubChem CID 161475980) has the molecular formula C92H74F10N24O11 and a molecular weight of 1885.77 g/mol. Its IUPAC name is 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione
PubChem CID161475980
Molecular FormulaC92H74F10N24O11
Molecular Weight1885.77 g/mol
Exact Mass1884.61
IUPAC Name1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione
SMILESC=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F.CC(=O)n1c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2c(=O)n1C.Cc1cc(=O)c2c(=O)[nH]c(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2o1.Cc1ccc(C2=Nc3nc(-c4cc(-c5ccon5)n(Cc5ccccc5F)n4)ncc3C(C)(C)O2)cc1.[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C28H23FN6O2.C22H13F7N6O2.C21H16FN7O3.C21H14FN5O4.4H2/c1-17-8-10-18(11-9-17)27-32-25-20(28(2,3)37-27)15-30-26(31-25)23-14-24(22-12-13-36-34-22)35(33-23)16-19-6-4-5-7-21(19)29;1-11-20(21(24,25)26,22(27,28)29)37-17-9-30-18(32-19(17)31-11)15-8-16(14-6-7-36-34-14)35(33-15)10-12-4-2-3-5-13(12)23;1-12(30)29-20-14(21(31)27(29)2)10-23-19(24-20)17-9-18(16-7-8-32-26-16)28(25-17)11-13-5-3-4-6-15(13)22;1-11-8-17(28)18-20(29)23-19(24-21(18)31-11)15-9-16(14-6-7-30-26-14)27(25-15)10-12-4-2-3-5-13(12)22;;;;/h4-15H,16H2,1-3H3;2-9H,1,10H2,(H,30,31,32);3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,23,24,29);4*1H/i;;;;4*1+1
InChIKeyWDSJHYIUAHAPIU-DZAJDSGJSA-N
XLogP17.57
TPSA415.55 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001885.77
LogP ≤ 517.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Analyze 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione with MolForge

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Launch Full Analysis

Related Compounds

6-[(1R)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-[1-[3-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-[5-oxo-3-(2,2,2-trifluoroethoxy)-1,6-naphthyridin-6-yl]propyl]pyrazol-4-yl]-1,6-naphthyridin-5-one
CID 129157542
tert-butyl 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-8-oxo-9H-purine-7-carboxylate;2,2-difluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-6-oxo-1H-pyrimidin-5-yl]-1-methylcyclopropane-1-carboxamide
CID 158008375
deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione
CID 158217585
3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide;(2S)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-2-methylpropan-2-ol
CID 158781838
(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide;3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide;(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide;1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 158884866
2,4-Dimethyl-1,3-oxazole;bis(3,5-dimethyl-1,2-oxazole);3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;1-isocyano-4-methylbenzene;2-isocyano-5-methylpyridine;1-methoxy-4-methylbenzene;2-methoxy-5-methylpyridine;3-methyl-5-phenyl-1,2-oxazole;4-methyl-2-phenyl-1,3-oxazole;2-methylpyrazine;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;1-methyl-4-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)-1,2-oxazole;4-methyl-2-(trifluoromethyl)-1,3-oxazole;bis(5-methyl-3-(trifluoromethyl)-1,2-oxazole);3-methyl-6-(trifluoromethyl)pyridazine;5-methyl-2-(trifluoromethyl)pyridine;5-methyl-2-(trifluoromethyl)pyrimidine;toluene
CID 159376626
5-[4-(difluoromethoxy)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-one;3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylidene-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridine;3-[(2-methylfuran-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[(1-methylpyrazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[(2R)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[(2S)-2-pyrimidin-2-ylpropyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 159736067
6-[(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxy-1,6-naphthyridin-5-one;6-[(1R)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxy-1,6-naphthyridin-5-one;6-[(1R)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)-1,6-naphthyridin-5-one;6-[1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2,2,2-trifluoroethoxy)-1,6-naphthyridin-5-one;6-[(1S)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxy-1,6-naphthyridin-5-one;methane
CID 162001314
1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-hydroxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-(4-methoxyphenyl)-4,4-dimethylpyrimido[4,5-d][1,3]oxazine
CID 162213334
N-ethyl-1-[2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-4-pyridinyl]ethenamine;N-ethyl-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethenamine;(4-ethylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 167547440
N-[2-(1,1-difluoroethoxy)ethyl]-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;N-(2,2-difluoropropyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(1-methoxy-2-methylpropan-2-yl)pyridine-3-carboxamide;6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-propylpyridine-3-carboxamide
CID 167633670
2-(3,3-difluorocyclopentyl)-1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone;N-(4-fluoro-4-methylcyclohexyl)-6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxamide;(4-fluoro-4-methylpiperidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone;1-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]ethanone
CID 167670663

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione (CID 161475980) is 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione is C=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F.CC(=O)n1c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2c(=O)n1C.Cc1cc(=O)c2c(=O)[nH]c(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2o1.Cc1ccc(C2=Nc3nc(-c4cc(-c5ccon5)n(Cc5ccccc5F)n4)ncc3C(C)(C)O2)cc1.[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione?
The InChIKey is WDSJHYIUAHAPIU-DZAJDSGJSA-N. The full InChI is InChI=1S/C28H23FN6O2.C22H13F7N6O2.C21H16FN7O3.C21H14FN5O4.4H2/c1-17-8-10-18(11-9-17)27-32-25-20(28(2,3)37-27)15-30-26(31-25)23-14-24(22-12-13-36-34-22)35(33-23)16-19-6-4-5-7-21(19)29;1-11-20(21(24,25)26,22(27,28)29)37-17-9-30-18(32-19(17)31-11)15-8-16(14-6-7-36-34-14)35(33-15)10-12-4-2-3-5-13(12)23;1-12(30)29-20-14(21(31)27(29)2)10-23-19(24-20)17-9-18(16-7-8-32-26-16)28(25-17)11-13-5-3-4-6-15(13)22;1-11-8-17(28)18-20(29)23-19(24-21(18)31-11)15-9-16(14-6-7-30-26-14)27(25-15)10-12-4-2-3-5-13(12)22;;;;/h4-15H,16H2,1-3H3;2-9H,1,10H2,(H,30,31,32);3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,23,24,29);4*1H/i;;;;4*1+1.
What are the key properties of 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione?
1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione has a molecular weight of 1885.77 g/mol, XLogP of 17.57, 17 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-one;deuterium monohydride;7-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4,4-dimethyl-2-(4-methylphenyl)pyrimido[4,5-d][1,3]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methyl-3H-pyrano[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 161475980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).