3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C12H15BrN8 — CID 133312687

IUPAC3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1cnnc1CNc1ncnc2c1c(Br)nn2C
InChIInChI=1S/C12H15BrN8/c1-7(2)21-6-17-18-8(21)4-14-11-9-10(13)19-20(3)12(9)16-5-15-11/h5-7H,4H2,1-3H3,(H,14,15,16)
InChIKeyXZJJGFQFXDUZPU-UHFFFAOYSA-N
MW351.21 g/mol
LogP1.91
Rot. Bonds4

About 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133312687) has the molecular formula C12H15BrN8 and a molecular weight of 351.21 g/mol. Its IUPAC name is 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133312687
Molecular FormulaC12H15BrN8
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1cnnc1CNc1ncnc2c1c(Br)nn2C
InChIInChI=1S/C12H15BrN8/c1-7(2)21-6-17-18-8(21)4-14-11-9-10(13)19-20(3)12(9)16-5-15-11/h5-7H,4H2,1-3H3,(H,14,15,16)
InChIKeyXZJJGFQFXDUZPU-UHFFFAOYSA-N
XLogP1.91
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133314352
3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 133305017
3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133473855
3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 99803881
3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133293084
3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133417810
2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 133307922
1,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 110431951
[(1S,2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
CID 97009673
[(1S,2S)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cycloheptyl]methanol
CID 97009674
1,3-dimethyl-N-(2H-tetrazol-5-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56899250
tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
CID 133452961

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 133312687) is 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1cnnc1CNc1ncnc2c1c(Br)nn2C.
What is the InChIKey of 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XZJJGFQFXDUZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN8/c1-7(2)21-6-17-18-8(21)4-14-11-9-10(13)19-20(3)12(9)16-5-15-11/h5-7H,4H2,1-3H3,(H,14,15,16).
What are the key properties of 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 351.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133312687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).