3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile

C13H14BrN7O — CID 155527492

IUPAC3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1
InChIInChI=1S/C13H14BrN7O/c14-11-10-12(16)17-7-18-13(10)21(19-11)8-2-1-5-20(6-8)9(22)3-4-15/h7-8H,1-3,5-6H2,(H2,16,17,18)
InChIKeyDFXLCUYIRRGLPY-UHFFFAOYSA-N
MW364.21 g/mol
LogP1.25
Rot. Bonds2

About 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile

3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155527492) has the molecular formula C13H14BrN7O and a molecular weight of 364.21 g/mol. Its IUPAC name is 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155527492
Molecular FormulaC13H14BrN7O
Molecular Weight364.21 g/mol
Exact Mass363.04
IUPAC Name3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1
InChIInChI=1S/C13H14BrN7O/c14-11-10-12(16)17-7-18-13(10)21(19-11)8-2-1-5-20(6-8)9(22)3-4-15/h7-8H,1-3,5-6H2,(H2,16,17,18)
InChIKeyDFXLCUYIRRGLPY-UHFFFAOYSA-N
XLogP1.25
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-Amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 118494221
(R)-1-(3-(4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
CID 118692362
1-[3-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 141523774
1-[3-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 141523776
1-[4-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 141523784
1-[4-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 141523785
3-[4-(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 155512704
3-[3-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 155513637
3-[4-[(4-Amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 155552133
1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
CID 138753268
1-[(3R)-3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
CID 138753271
1-(4-(4-(4-Amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl)piperazin-1-yl)ethan-1-one
CID 78243766

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile (CID 155527492) is 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is DFXLCUYIRRGLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7O/c14-11-10-12(16)17-7-18-13(10)21(19-11)8-2-1-5-20(6-8)9(22)3-4-15/h7-8H,1-3,5-6H2,(H2,16,17,18).
What are the key properties of 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile?
3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 364.21 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155527492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).