4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine

C21H19BrFN5O2 — CID 89077196

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCOC(C)(Nc1nccc(-c2c[nH]c3ncc(Br)cc23)n1)c1cccc(F)c1
InChIInChI=1S/C21H19BrFN5O2/c1-21(30-12-29-2,13-4-3-5-15(23)8-13)28-20-24-7-6-18(27-20)17-11-26-19-16(17)9-14(22)10-25-19/h3-11H,12H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyHXHHWVIJYQBJEL-UHFFFAOYSA-N
MW472.32 g/mol
LogP4.83
Rot. Bonds7

About 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (PubChem CID 89077196) has the molecular formula C21H19BrFN5O2 and a molecular weight of 472.32 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
PubChem CID89077196
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCOC(C)(Nc1nccc(-c2c[nH]c3ncc(Br)cc23)n1)c1cccc(F)c1
InChIInChI=1S/C21H19BrFN5O2/c1-21(30-12-29-2,13-4-3-5-15(23)8-13)28-20-24-7-6-18(27-20)17-11-26-19-16(17)9-14(22)10-25-19/h3-11H,12H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyHXHHWVIJYQBJEL-UHFFFAOYSA-N
XLogP4.83
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-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 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (CID 89077196) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is COCOC(C)(Nc1nccc(-c2c[nH]c3ncc(Br)cc23)n1)c1cccc(F)c1.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The InChIKey is HXHHWVIJYQBJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c1-21(30-12-29-2,13-4-3-5-15(23)8-13)28-20-24-7-6-18(27-20)17-11-26-19-16(17)9-14(22)10-25-19/h3-11H,12H2,1-2H3,(H,25,26)(H,24,27,28).
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine has a molecular weight of 472.32 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 89077196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).