3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid

C26H26N8O3 — CID 135241446

IUPAC3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCCOc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C26H26N8O3/c1-4-37-24-16(13-27)7-5-9-18(24)19-11-20(31-25(28)30-19)21-15-34(33-32-21)14-17-8-6-10-22(29-17)26(2,3)12-23(35)36/h5-11,15H,4,12,14H2,1-3H3,(H,35,36)(H2,28,30,31)
InChIKeyMKZKQICLUDFMNY-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.45
Rot. Bonds9

About 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid

3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (PubChem CID 135241446) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
PubChem CID135241446
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCCOc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C26H26N8O3/c1-4-37-24-16(13-27)7-5-9-18(24)19-11-20(31-25(28)30-19)21-15-34(33-32-21)14-17-8-6-10-22(29-17)26(2,3)12-23(35)36/h5-11,15H,4,12,14H2,1-3H3,(H,35,36)(H2,28,30,31)
InChIKeyMKZKQICLUDFMNY-UHFFFAOYSA-N
XLogP3.45
TPSA165.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The IUPAC name of 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (CID 135241446) is 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is CCOc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CC(=O)O)n3)nn2)nc(N)n1.
What is the InChIKey of 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The InChIKey is MKZKQICLUDFMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-4-37-24-16(13-27)7-5-9-18(24)19-11-20(31-25(28)30-19)21-15-34(33-32-21)14-17-8-6-10-22(29-17)26(2,3)12-23(35)36/h5-11,15H,4,12,14H2,1-3H3,(H,35,36)(H2,28,30,31).
What are the key properties of 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid has a molecular weight of 498.55 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is sourced from PubChem (CID 135241446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).