3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C8H7BrF3N5 — CID 175764320

IUPAC3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(n1nc(Br)c2c(N)ncnc21)C(F)(F)F
InChIInChI=1S/C8H7BrF3N5/c1-3(8(10,11)12)17-7-4(5(9)16-17)6(13)14-2-15-7/h2-3H,1H3,(H2,13,14,15)
InChIKeyAITVPFIHTYVADK-UHFFFAOYSA-N
MW310.08 g/mol
LogP2.29
Rot. Bonds1

About 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 175764320) has the molecular formula C8H7BrF3N5 and a molecular weight of 310.08 g/mol. Its IUPAC name is 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID175764320
Molecular FormulaC8H7BrF3N5
Molecular Weight310.08 g/mol
Exact Mass308.98
IUPAC Name3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(n1nc(Br)c2c(N)ncnc21)C(F)(F)F
InChIInChI=1S/C8H7BrF3N5/c1-3(8(10,11)12)17-7-4(5(9)16-17)6(13)14-2-15-7/h2-3H,1H3,(H2,13,14,15)
InChIKeyAITVPFIHTYVADK-UHFFFAOYSA-N
XLogP2.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.08
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 175764320) is 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(n1nc(Br)c2c(N)ncnc21)C(F)(F)F.
What is the InChIKey of 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AITVPFIHTYVADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N5/c1-3(8(10,11)12)17-7-4(5(9)16-17)6(13)14-2-15-7/h2-3H,1H3,(H2,13,14,15).
What are the key properties of 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 310.08 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175764320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).