4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid

C20H30BrN7O2 — CID 175869159

IUPAC4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)c1nc(N)c2c(Br)nn(C3CCC(N4CCN(C(=O)O)CC4)CC3)c2n1
InChIInChI=1S/C20H30BrN7O2/c1-20(2,3)18-23-16(22)14-15(21)25-28(17(14)24-18)13-6-4-12(5-7-13)26-8-10-27(11-9-26)19(29)30/h12-13H,4-11H2,1-3H3,(H,29,30)(H2,22,23,24)
InChIKeyILJFIQLZDLEYRJ-UHFFFAOYSA-N
MW480.41 g/mol
LogP3.25
Rot. Bonds2

About 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid

4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid (PubChem CID 175869159) has the molecular formula C20H30BrN7O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid
PubChem CID175869159
Molecular FormulaC20H30BrN7O2
Molecular Weight480.41 g/mol
Exact Mass479.16
IUPAC Name4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)c1nc(N)c2c(Br)nn(C3CCC(N4CCN(C(=O)O)CC4)CC3)c2n1
InChIInChI=1S/C20H30BrN7O2/c1-20(2,3)18-23-16(22)14-15(21)25-28(17(14)24-18)13-6-4-12(5-7-13)26-8-10-27(11-9-26)19(29)30/h12-13H,4-11H2,1-3H3,(H,29,30)(H2,22,23,24)
InChIKeyILJFIQLZDLEYRJ-UHFFFAOYSA-N
XLogP3.25
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid (CID 175869159) is 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid is CC(C)(C)c1nc(N)c2c(Br)nn(C3CCC(N4CCN(C(=O)O)CC4)CC3)c2n1.
What is the InChIKey of 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid?
The InChIKey is ILJFIQLZDLEYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN7O2/c1-20(2,3)18-23-16(22)14-15(21)25-28(17(14)24-18)13-6-4-12(5-7-13)26-8-10-27(11-9-26)19(29)30/h12-13H,4-11H2,1-3H3,(H,29,30)(H2,22,23,24).
What are the key properties of 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid?
4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid has a molecular weight of 480.41 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-bromo-6-tert-butylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175869159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).