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

C21H19BrFN5O2 — CID 89077195

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCOC(C)(c1cccc(F)c1)c1cnc(N)nc1-c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C21H19BrFN5O2/c1-21(30-11-29-2,12-4-3-5-14(23)6-12)17-10-27-20(24)28-18(17)16-9-26-19-15(16)7-13(22)8-25-19/h3-10H,11H2,1-2H3,(H,25,26)(H2,24,27,28)
InChIKeyWDJMSOGCUYTRGW-UHFFFAOYSA-N
MW472.32 g/mol
LogP4.39
Rot. Bonds6

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

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (PubChem CID 89077195) 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)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
PubChem CID89077195
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCOC(C)(c1cccc(F)c1)c1cnc(N)nc1-c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C21H19BrFN5O2/c1-21(30-11-29-2,12-4-3-5-14(23)6-12)17-10-27-20(24)28-18(17)16-9-26-19-15(16)7-13(22)8-25-19/h3-10H,11H2,1-2H3,(H,25,26)(H2,24,27,28)
InChIKeyWDJMSOGCUYTRGW-UHFFFAOYSA-N
XLogP4.39
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 54.39
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)-5-[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)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (CID 89077195) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[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)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is COCOC(C)(c1cccc(F)c1)c1cnc(N)nc1-c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The InChIKey is WDJMSOGCUYTRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c1-21(30-11-29-2,12-4-3-5-14(23)6-12)17-10-27-20(24)28-18(17)16-9-26-19-15(16)7-13(22)8-25-19/h3-10H,11H2,1-2H3,(H,25,26)(H2,24,27,28).
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine has a molecular weight of 472.32 g/mol, XLogP of 4.39, 6 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)-5-[1-(3-fluorophenyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 89077195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).