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

C8H7BrF3N5 — CID 175450488

IUPAC3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Br)nn2C(CF)C(F)F
InChIInChI=1S/C8H7BrF3N5/c9-5-4-7(13)14-2-15-8(4)17(16-5)3(1-10)6(11)12/h2-3,6H,1H2,(H2,13,14,15)
InChIKeyRPRJKGXYUYLYFO-UHFFFAOYSA-N
MW310.08 g/mol
LogP1.95
Rot. Bonds3

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

3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 175450488) has the molecular formula C8H7BrF3N5 and a molecular weight of 310.08 g/mol. Its IUPAC name is 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID175450488
Molecular FormulaC8H7BrF3N5
Molecular Weight310.08 g/mol
Exact Mass308.98
IUPAC Name3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Br)nn2C(CF)C(F)F
InChIInChI=1S/C8H7BrF3N5/c9-5-4-7(13)14-2-15-8(4)17(16-5)3(1-10)6(11)12/h2-3,6H,1H2,(H2,13,14,15)
InChIKeyRPRJKGXYUYLYFO-UHFFFAOYSA-N
XLogP1.95
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.08
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Bromo-1H-Pyrazolo(3,4-D)Pyrimidin-4-Amine
CID 340230
3-Bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 12778934
3-Bromo-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 58597145
N-(2-aminoethyl)-3-bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 50989011
4-bromo-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
CID 12778940
1H-Pyrazolo(3,4-d)pyrimidine, 3-bromo-4-hydrazinyl-1-methyl-
CID 50989012
3-iodo-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
1-(1,3-Difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
1-(4,4-Difluorocyclohexyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 132247276
3-bromo-N-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 148008552
1-(Difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 154123352
1-Tert-butyl-3-fluoropyrazolo[3,4-d]pyrimidin-4-amine
CID 155185173

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 175450488) is 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Br)nn2C(CF)C(F)F.
What is the InChIKey of 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RPRJKGXYUYLYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N5/c9-5-4-7(13)14-2-15-8(4)17(16-5)3(1-10)6(11)12/h2-3,6H,1H2,(H2,13,14,15).
What are the key properties of 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 310.08 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1,1,3-trifluoropropan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175450488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).