2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C23H21BrF2N6O2 — CID 86580899

IUPAC2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2Br)c(F)c1
InChIInChI=1S/C23H21BrF2N6O2/c1-4-34-15-9-17(25)16(18(26)10-15)12-32-21(24)13(2)20(31-32)23-28-11-19(33-3)22(30-23)29-14-5-7-27-8-6-14/h5-11H,4,12H2,1-3H3,(H,27,28,29,30)
InChIKeyAUNYPPTVZNLDLA-UHFFFAOYSA-N
MW531.36 g/mol
LogP5.28
Rot. Bonds8

About 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 86580899) has the molecular formula C23H21BrF2N6O2 and a molecular weight of 531.36 g/mol. Its IUPAC name is 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID86580899
Molecular FormulaC23H21BrF2N6O2
Molecular Weight531.36 g/mol
Exact Mass530.09
IUPAC Name2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2Br)c(F)c1
InChIInChI=1S/C23H21BrF2N6O2/c1-4-34-15-9-17(25)16(18(26)10-15)12-32-21(24)13(2)20(31-32)23-28-11-19(33-3)22(30-23)29-14-5-7-27-8-6-14/h5-11H,4,12H2,1-3H3,(H,27,28,29,30)
InChIKeyAUNYPPTVZNLDLA-UHFFFAOYSA-N
XLogP5.28
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine 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 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 86580899) is 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2Br)c(F)c1.
What is the InChIKey of 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is AUNYPPTVZNLDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N6O2/c1-4-34-15-9-17(25)16(18(26)10-15)12-32-21(24)13(2)20(31-32)23-28-11-19(33-3)22(30-23)29-14-5-7-27-8-6-14/h5-11H,4,12H2,1-3H3,(H,27,28,29,30).
What are the key properties of 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 531.36 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 86580899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).