4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid

C20H18BrN5O2S — CID 70214157

IUPAC4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4sccc4c3)cnn12
InChIInChI=1S/C20H18BrN5O2S/c21-15-16(10-1-3-11(4-2-10)20(27)28)25-18-14(9-24-26(18)17(15)22)13-7-12-5-6-29-19(12)23-8-13/h5-11H,1-4,22H2,(H,27,28)
InChIKeyYZUDROYNLUEEEB-UHFFFAOYSA-N
MW472.37 g/mol
LogP4.71
Rot. Bonds3

About 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid

4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 70214157) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID70214157
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Name4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESNc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4sccc4c3)cnn12
InChIInChI=1S/C20H18BrN5O2S/c21-15-16(10-1-3-11(4-2-10)20(27)28)25-18-14(9-24-26(18)17(15)22)13-7-12-5-6-29-19(12)23-8-13/h5-11H,1-4,22H2,(H,27,28)
InChIKeyYZUDROYNLUEEEB-UHFFFAOYSA-N
XLogP4.71
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (CID 70214157) is 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4sccc4c3)cnn12.
What is the InChIKey of 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is YZUDROYNLUEEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c21-15-16(10-1-3-11(4-2-10)20(27)28)25-18-14(9-24-26(18)17(15)22)13-7-12-5-6-29-19(12)23-8-13/h5-11H,1-4,22H2,(H,27,28).
What are the key properties of 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 472.37 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70214157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).