3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid

C24H28N8O3 — CID 56952359

IUPAC3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C24H28N8O3/c1-14(2)24(5,17-6-7-18(26-11-17)15-8-27-22(25)28-9-15)20-30-19(35-31-20)16-10-29-32(12-16)13-23(3,4)21(33)34/h6-12,14H,13H2,1-5H3,(H,33,34)(H2,25,27,28)
InChIKeyPKQHOCWVELJZAY-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.44
Rot. Bonds8

About 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid

3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 56952359) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID56952359
Molecular FormulaC24H28N8O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C24H28N8O3/c1-14(2)24(5,17-6-7-18(26-11-17)15-8-27-22(25)28-9-15)20-30-19(35-31-20)16-10-29-32(12-16)13-23(3,4)21(33)34/h6-12,14H,13H2,1-5H3,(H,33,34)(H2,25,27,28)
InChIKeyPKQHOCWVELJZAY-UHFFFAOYSA-N
XLogP3.44
TPSA158.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid (CID 56952359) is 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)C(C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(C)(C)C(=O)O)c2)n1.
What is the InChIKey of 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is PKQHOCWVELJZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-14(2)24(5,17-6-7-18(26-11-17)15-8-27-22(25)28-9-15)20-30-19(35-31-20)16-10-29-32(12-16)13-23(3,4)21(33)34/h6-12,14H,13H2,1-5H3,(H,33,34)(H2,25,27,28).
What are the key properties of 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 476.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-methylbutan-2-yl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56952359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).