3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C12H9BrFN5 — CID 25003320

IUPAC3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2cc(F)cc(Br)c2)c2cnc(N)nc21
InChIInChI=1S/C12H9BrFN5/c1-19-11-9(5-16-12(15)17-11)10(18-19)6-2-7(13)4-8(14)3-6/h2-5H,1H3,(H2,15,16,17)
InChIKeyHGUZWPXZMCASEK-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.51
Rot. Bonds1

About 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 25003320) has the molecular formula C12H9BrFN5 and a molecular weight of 322.14 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID25003320
Molecular FormulaC12H9BrFN5
Molecular Weight322.14 g/mol
Exact Mass321.00
IUPAC Name3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2cc(F)cc(Br)c2)c2cnc(N)nc21
InChIInChI=1S/C12H9BrFN5/c1-19-11-9(5-16-12(15)17-11)10(18-19)6-2-7(13)4-8(14)3-6/h2-5H,1H3,(H2,15,16,17)
InChIKeyHGUZWPXZMCASEK-UHFFFAOYSA-N
XLogP2.51
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 25003320) is 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2cc(F)cc(Br)c2)c2cnc(N)nc21.
What is the InChIKey of 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is HGUZWPXZMCASEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5/c1-19-11-9(5-16-12(15)17-11)10(18-19)6-2-7(13)4-8(14)3-6/h2-5H,1H3,(H2,15,16,17).
What are the key properties of 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 322.14 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 25003320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).