3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C12H16BrN5 — CID 133417810

IUPAC3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2c1c(Br)nn2C)C1CCC1
InChIInChI=1S/C12H16BrN5/c1-7(8-4-3-5-8)16-11-9-10(13)17-18(2)12(9)15-6-14-11/h6-8H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyJJZRHRXEABOBGK-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.73
Rot. Bonds3

About 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133417810) has the molecular formula C12H16BrN5 and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133417810
Molecular FormulaC12H16BrN5
Molecular Weight310.20 g/mol
Exact Mass309.06
IUPAC Name3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2c1c(Br)nn2C)C1CCC1
InChIInChI=1S/C12H16BrN5/c1-7(8-4-3-5-8)16-11-9-10(13)17-18(2)12(9)15-6-14-11/h6-8H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyJJZRHRXEABOBGK-UHFFFAOYSA-N
XLogP2.73
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133417810) is 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CC(Nc1ncnc2c1c(Br)nn2C)C1CCC1.
What is the InChIKey of 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JJZRHRXEABOBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5/c1-7(8-4-3-5-8)16-11-9-10(13)17-18(2)12(9)15-6-14-11/h6-8H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 310.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133417810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).