4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C21H16BrFN6O2 — CID 134562375

IUPAC4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc(Br)c21
InChIInChI=1S/C21H16BrFN6O2/c1-21(2)16-17(22)24-18(25-19(16)26-20(21)30)14-9-15(13-7-8-31-28-13)29(27-14)10-11-5-3-4-6-12(11)23/h3-9H,10H2,1-2H3,(H,24,25,26,30)
InChIKeyFMKWLJOJQFRZRK-UHFFFAOYSA-N
MW483.30 g/mol
LogP4.17
Rot. Bonds4

About 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 134562375) has the molecular formula C21H16BrFN6O2 and a molecular weight of 483.30 g/mol. Its IUPAC name is 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID134562375
Molecular FormulaC21H16BrFN6O2
Molecular Weight483.30 g/mol
Exact Mass482.05
IUPAC Name4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc(Br)c21
InChIInChI=1S/C21H16BrFN6O2/c1-21(2)16-17(22)24-18(25-19(16)26-20(21)30)14-9-15(13-7-8-31-28-13)29(27-14)10-11-5-3-4-6-12(11)23/h3-9H,10H2,1-2H3,(H,24,25,26,30)
InChIKeyFMKWLJOJQFRZRK-UHFFFAOYSA-N
XLogP4.17
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118233407
ethane;3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazin-6-one
CID 145046823
3-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-6,7-dihydropyrrolo[3,2-e][1,2,4]triazin-6-ol
CID 134575060
[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]methanamine
CID 123260566
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
CID 90446389
3-[1-[(2-fluorophenyl)methyl]-3-[4-nitroso-5-(trifluoromethyl)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole
CID 129169524
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
CID 144707756
2,2,2-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446268
6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 145438840
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]acetic acid
CID 90446123
(Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid
CID 145047041
(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 90425851

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 134562375) is 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc(Br)c21.
What is the InChIKey of 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FMKWLJOJQFRZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN6O2/c1-21(2)16-17(22)24-18(25-19(16)26-20(21)30)14-9-15(13-7-8-31-28-13)29(27-14)10-11-5-3-4-6-12(11)23/h3-9H,10H2,1-2H3,(H,24,25,26,30).
What are the key properties of 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 483.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 134562375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).