4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine

C20H18BrFN6O2 — CID 67208924

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCOC(C)(c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1)c1ccncc1F
InChIInChI=1S/C20H18BrFN6O2/c1-20(30-10-29-2,14-3-4-24-9-15(14)22)17-6-16(27-19(23)28-17)13-8-26-18-12(13)5-11(21)7-25-18/h3-9H,10H2,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyUIEZUXSIOSJYJC-UHFFFAOYSA-N
MW473.31 g/mol
LogP3.78
Rot. Bonds6

About 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (PubChem CID 67208924) has the molecular formula C20H18BrFN6O2 and a molecular weight of 473.31 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
PubChem CID67208924
Molecular FormulaC20H18BrFN6O2
Molecular Weight473.31 g/mol
Exact Mass472.07
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine
SMILESCOCOC(C)(c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1)c1ccncc1F
InChIInChI=1S/C20H18BrFN6O2/c1-20(30-10-29-2,14-3-4-24-9-15(14)22)17-6-16(27-19(23)28-17)13-8-26-18-12(13)5-11(21)7-25-18/h3-9H,10H2,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyUIEZUXSIOSJYJC-UHFFFAOYSA-N
XLogP3.78
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-6-[1-(3-fluoro-4-pyridinyl)-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)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine (CID 67208924) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is COCOC(C)(c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1)c1ccncc1F.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
The InChIKey is UIEZUXSIOSJYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN6O2/c1-20(30-10-29-2,14-3-4-24-9-15(14)22)17-6-16(27-19(23)28-17)13-8-26-18-12(13)5-11(21)7-25-18/h3-9H,10H2,1-2H3,(H,25,26)(H2,23,27,28).
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine has a molecular weight of 473.31 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(3-fluoro-4-pyridinyl)-1-(methoxymethoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 67208924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).