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

C19H17BrFN5O2 — CID 118962269

IUPAC4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1cn(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F
InChIInChI=1S/C19H17BrFN5O2/c1-19(2)14-15(20)22-18(24-16(14)23-17(19)27)26-9-13(28-3)12(25-26)8-10-6-4-5-7-11(10)21/h4-7,9H,8H2,1-3H3,(H,22,23,24,27)
InChIKeyFKWHNWHTQNRWRK-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.39
Rot. Bonds4

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

4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118962269) has the molecular formula C19H17BrFN5O2 and a molecular weight of 446.28 g/mol. Its IUPAC name is 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118962269
Molecular FormulaC19H17BrFN5O2
Molecular Weight446.28 g/mol
Exact Mass445.05
IUPAC Name4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1cn(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F
InChIInChI=1S/C19H17BrFN5O2/c1-19(2)14-15(20)22-18(24-16(14)23-17(19)27)26-9-13(28-3)12(25-26)8-10-6-4-5-7-11(10)21/h4-7,9H,8H2,1-3H3,(H,22,23,24,27)
InChIKeyFKWHNWHTQNRWRK-UHFFFAOYSA-N
XLogP3.39
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118962269) is 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is COc1cn(-c2nc(Br)c3c(n2)NC(=O)C3(C)C)nc1Cc1ccccc1F.
What is the InChIKey of 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FKWHNWHTQNRWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O2/c1-19(2)14-15(20)22-18(24-16(14)23-17(19)27)26-9-13(28-3)12(25-26)8-10-6-4-5-7-11(10)21/h4-7,9H,8H2,1-3H3,(H,22,23,24,27).
What are the key properties of 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 446.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-[(2-fluorophenyl)methyl]-4-methoxypyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118962269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).