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

C45H37F4N13O7 — CID 158008375

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1c(=O)[nH]c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc21.CC1(C(=O)Nc2cnc(-c3cc(-c4ncco4)n(Cc4ccccc4F)n3)[nH]c2=O)CC1(F)F
InChIInChI=1S/C23H20FN7O4.C22H17F3N6O3/c1-23(2,3)35-22(33)31-18-11-25-19(26-20(18)27-21(31)32)16-10-17(15-8-9-34-29-15)30(28-16)12-13-6-4-5-7-14(13)24;1-21(11-22(21,24)25)20(33)28-15-9-27-17(29-18(15)32)14-8-16(19-26-6-7-34-19)31(30-14)10-12-4-2-3-5-13(12)23/h4-11H,12H2,1-3H3,(H,25,26,27,32);2-9H,10-11H2,1H3,(H,28,33)(H,27,29,32)
InChIKeyFEOSJLDOQYEINO-UHFFFAOYSA-N
MW947.87 g/mol
LogP7.07
Rot. Bonds10

About 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

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 (PubChem CID 158008375) has the molecular formula C45H37F4N13O7 and a molecular weight of 947.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158008375
Molecular FormulaC45H37F4N13O7
Molecular Weight947.87 g/mol
Exact Mass947.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)n1c(=O)[nH]c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc21.CC1(C(=O)Nc2cnc(-c3cc(-c4ncco4)n(Cc4ccccc4F)n3)[nH]c2=O)CC1(F)F
InChIInChI=1S/C23H20FN7O4.C22H17F3N6O3/c1-23(2,3)35-22(33)31-18-11-25-19(26-20(18)27-21(31)32)16-10-17(15-8-9-34-29-15)30(28-16)12-13-6-4-5-7-14(13)24;1-21(11-22(21,24)25)20(33)28-15-9-27-17(29-18(15)32)14-8-16(19-26-6-7-34-19)31(30-14)10-12-4-2-3-5-13(12)23/h4-11H,12H2,1-3H3,(H,25,26,27,32);2-9H,10-11H2,1H3,(H,28,33)(H,27,29,32)
InChIKeyFEOSJLDOQYEINO-UHFFFAOYSA-N
XLogP7.07
TPSA252.42 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.87
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Related Compounds

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
6-amino-3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4H-1,2,4-triazin-5-one;N-ethyl-N-propan-2-ylpropan-2-amine;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-[1-(trifluoromethyl)cyclopropyl]-[1,3]oxazolo[5,4-e][1,2,4]triazine;1-(trifluoromethyl)cyclopropane-1-carboxylic acid;tritritiophosphane
CID 160177479
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
1-tert-butyl-3-chloro-4-methyl-5-phenylpyrazole;4-tert-butyl-2-imidazol-1-yl-1,3-oxazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;(2-tert-butyl-1,3-oxazol-4-yl)methanamine;[3-(4-tert-butyl-1,3-oxazol-2-yl)phenyl]-piperazin-1-ylmethanone;(5-tert-butyl-1,3-oxazol-2-yl)-pyrrolidin-1-ylmethanone;2-tert-butyl-5-phenyl-1,3,4-oxadiazole;5-tert-butyl-3-phenyl-1,2-oxazole;5-tert-butyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;methyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
CID 162030213
3-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one;2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;4-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162031337
N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-2-methylfuran-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-2-methylfuran-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(3-isocyano-5-methylfuran-2-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(5-isocyano-2-methylfuran-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methyl-5-(2-methyl-1,3-oxazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(1,2-oxazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(1,2-oxazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163670881
N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(2,5-dimethyl-1,3-oxazol-4-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(4,5-dimethyl-1,3-oxazol-2-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(4-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(5-methyl-2-propan-2-yl-1,3-oxazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-oxo-3-propan-2-ylimidazolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163709947
cumene;5-(difluoromethyl)-4-propan-2-yl-1,3-oxazole;1,5-dimethyl-3-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-2H-pyrrole;2-(1-fluoroethyl)-4-propan-2-yl-1,3-oxazole;2-(1-fluoroethyl)-5-propan-2-yl-1,3-oxazole;4-(1-fluoroethyl)-5-propan-2-yl-1,3-oxazole;5-(1-fluoroethyl)-3-propan-2-yl-1,2-oxazole;2-methyl-5-propan-2-ylfuran;3-methyl-2-propan-2-ylfuran;1-methyl-4-propan-2-ylimidazole;bis(2-methyl-4-propan-2-yl-1,3-oxazole);2-methyl-5-propan-2-yl-1,3-oxazole;bis(5-methyl-3-propan-2-yl-1,2-oxazole);5-methyl-4-propan-2-yl-1,3-oxazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-4-propan-2-yl-2H-pyrrole;2-propan-2-ylfuran;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)furan;4-propan-2-yl-5-(trifluoromethyl)-1,3-oxazole
CID 163963054
Tert-butyl 7-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-5-methylindole-1-carboxylate;3-[(2-fluoro-4-nitrophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 68891216
tert-butyl N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]carbamate;1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazole-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidine-4,5-diamine;hydrochloride
CID 157103062
Tert-butyl 3-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-3-yloxypyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 157317623
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-fluorocyclopropane-1-carboxamide;3-fluoro-6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyridin-2-one;3-[1-[(2-fluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)pyrazol-5-yl]-1,2-oxazole
CID 157341712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1c(=O)[nH]c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc21.CC1(C(=O)Nc2cnc(-c3cc(-c4ncco4)n(Cc4ccccc4F)n3)[nH]c2=O)CC1(F)F.
What is the InChIKey of 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?
The InChIKey is FEOSJLDOQYEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O4.C22H17F3N6O3/c1-23(2,3)35-22(33)31-18-11-25-19(26-20(18)27-21(31)32)16-10-17(15-8-9-34-29-15)30(28-16)12-13-6-4-5-7-14(13)24;1-21(11-22(21,24)25)20(33)28-15-9-27-17(29-18(15)32)14-8-16(19-26-6-7-34-19)31(30-14)10-12-4-2-3-5-13(12)23/h4-11H,12H2,1-3H3,(H,25,26,27,32);2-9H,10-11H2,1H3,(H,28,33)(H,27,29,32).
What are the key properties of 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?
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 has a molecular weight of 947.87 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158008375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).