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

C5H3BrIN5 — CID 162718026

IUPAC1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2Br
InChIInChI=1S/C5H3BrIN5/c6-12-5-2(3(7)11-12)4(8)9-1-10-5/h1H,(H2,8,9,10)
InChIKeyHIDJFHJJRVRRCC-UHFFFAOYSA-N
MW339.92 g/mol
LogP1.17
Rot. Bonds

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

1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162718026) has the molecular formula C5H3BrIN5 and a molecular weight of 339.92 g/mol. Its IUPAC name is 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162718026
Molecular FormulaC5H3BrIN5
Molecular Weight339.92 g/mol
Exact Mass338.86
IUPAC Name1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(I)nn2Br
InChIInChI=1S/C5H3BrIN5/c6-12-5-2(3(7)11-12)4(8)9-1-10-5/h1H,(H2,8,9,10)
InChIKeyHIDJFHJJRVRRCC-UHFFFAOYSA-N
XLogP1.17
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.92
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172
1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 122705250
1-cyclohex-2-en-1-yl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356347
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 160661826
3-iodo-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 97035701
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
3-iodo-1-(5-nitro-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71256187
[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
CID 175533263

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 162718026) is 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(I)nn2Br.
What is the InChIKey of 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HIDJFHJJRVRRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrIN5/c6-12-5-2(3(7)11-12)4(8)9-1-10-5/h1H,(H2,8,9,10).
What are the key properties of 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 339.92 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162718026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).