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

C20H19BrN6O2 — CID 53252627

IUPAC4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine
SMILESCOCOC(C)(c1ccncc1)c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C20H19BrN6O2/c1-20(29-11-28-2,12-3-5-23-6-4-12)17-8-16(26-19(22)27-17)15-10-25-18-14(15)7-13(21)9-24-18/h3-10H,11H2,1-2H3,(H,24,25)(H2,22,26,27)
InChIKeyHHHGWYBKIGTPBU-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.64
Rot. Bonds6

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

4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine (PubChem CID 53252627) has the molecular formula C20H19BrN6O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine
PubChem CID53252627
Molecular FormulaC20H19BrN6O2
Molecular Weight455.32 g/mol
Exact Mass454.08
IUPAC Name4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine
SMILESCOCOC(C)(c1ccncc1)c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1
InChIInChI=1S/C20H19BrN6O2/c1-20(29-11-28-2,12-3-5-23-6-4-12)17-8-16(26-19(22)27-17)15-10-25-18-14(15)7-13(21)9-24-18/h3-10H,11H2,1-2H3,(H,24,25)(H2,22,26,27)
InChIKeyHHHGWYBKIGTPBU-UHFFFAOYSA-N
XLogP3.64
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-4-ylethanol
CID 53252670
4-(1-methoxy-1-phenylethyl)-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 53252762
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 156782671
(1S)-1-[2-amino-6-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
CID 70935063
(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol
CID 53252628
1-[2-methoxy-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-4-ylpropan-1-ol
CID 53253028
1-[2-amino-6-[5-(1-tert-butylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluorophenyl)ethanol
CID 67208969
4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 91462753
4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 25164369
5-bromo-3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;ethane;ethene
CID 144735481
2-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
CID 70973837
CID 123719171
CID 123719171

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine (CID 53252627) is 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine is COCOC(C)(c1ccncc1)c1cc(-c2c[nH]c3ncc(Br)cc23)nc(N)n1.
What is the InChIKey of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine?
The InChIKey is HHHGWYBKIGTPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2/c1-20(29-11-28-2,12-3-5-23-6-4-12)17-8-16(26-19(22)27-17)15-10-25-18-14(15)7-13(21)9-24-18/h3-10H,11H2,1-2H3,(H,24,25)(H2,22,26,27).
What are the key properties of 4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine?
4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine has a molecular weight of 455.32 g/mol, XLogP of 3.64, 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-(methoxymethoxy)-1-pyridin-4-ylethyl]pyrimidin-2-amine is sourced from PubChem (CID 53252627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).