2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

C24H24N4O2S — CID 25123453

IUPAC2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESNc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2cc(-c3cccs3)nn12
InChIInChI=1S/C24H24N4O2S/c25-24-19(14-26-22-13-20(27-28(22)24)21-2-1-11-31-21)18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-23(29)30/h1-2,7-11,13-16H,3-6,12,25H2,(H,29,30)
InChIKeyNOYOYMAADYOZNR-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.46
Rot. Bonds5

About 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 25123453) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID25123453
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESNc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2cc(-c3cccs3)nn12
InChIInChI=1S/C24H24N4O2S/c25-24-19(14-26-22-13-20(27-28(22)24)21-2-1-11-31-21)18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-23(29)30/h1-2,7-11,13-16H,3-6,12,25H2,(H,29,30)
InChIKeyNOYOYMAADYOZNR-UHFFFAOYSA-N
XLogP5.46
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (CID 25123453) is 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2cc(-c3cccs3)nn12.
What is the InChIKey of 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is NOYOYMAADYOZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c25-24-19(14-26-22-13-20(27-28(22)24)21-2-1-11-31-21)18-9-7-17(8-10-18)16-5-3-15(4-6-16)12-23(29)30/h1-2,7-11,13-16H,3-6,12,25H2,(H,29,30).
What are the key properties of 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 432.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-amino-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 25123453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).