3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C6H6BrN5 — CID 12778934

IUPAC3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(N)ncnc21
InChIInChI=1S/C6H6BrN5/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3,(H2,8,9,10)
InChIKeyDHFYKLULHRGVSL-UHFFFAOYSA-N
MW228.05 g/mol
LogP0.71
Rot. Bonds

About 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 12778934) has the molecular formula C6H6BrN5 and a molecular weight of 228.05 g/mol. Its IUPAC name is 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID12778934
Molecular FormulaC6H6BrN5
Molecular Weight228.05 g/mol
Exact Mass226.98
IUPAC Name3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(N)ncnc21
InChIInChI=1S/C6H6BrN5/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3,(H2,8,9,10)
InChIKeyDHFYKLULHRGVSL-UHFFFAOYSA-N
XLogP0.71
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-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

Related Compounds

1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 94753
3-Bromo-1H-Pyrazolo(3,4-D)Pyrimidin-4-Amine
CID 340230
3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
CID 340228
3-iodo-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 1519489
3-bromo-1-methyl-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 21098054
3-Bromo-4-chloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
CID 47003144
1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 57375998
3-Bromo-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597145
N-(2-aminoethyl)-3-bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 50989011
3-Bromo-1H-pyrazolo(3,4-d)pyrimidine-4,6-diamine
CID 615116
4-bromo-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
CID 12778940
1H-Pyrazolo(3,4-d)pyrimidine, 3-bromo-4-hydrazinyl-1-methyl-
CID 50989012

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 12778934) is 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(Br)c2c(N)ncnc21.
What is the InChIKey of 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DHFYKLULHRGVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN5/c1-12-6-3(4(7)11-12)5(8)9-2-10-6/h2H,1H3,(H2,8,9,10).
What are the key properties of 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 228.05 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 12778934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).