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

C26H26N8O3 — CID 135241627

IUPAC4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
SMILESCOc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CCC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C26H26N8O3/c1-26(2,11-10-23(35)36)22-9-5-7-17(29-22)14-34-15-21(32-33-34)20-12-19(30-25(28)31-20)18-8-4-6-16(13-27)24(18)37-3/h4-9,12,15H,10-11,14H2,1-3H3,(H,35,36)(H2,28,30,31)
InChIKeyBEHBYOXICZLQGE-UHFFFAOYSA-N
MW498.55 g/mol
LogP3.45
Rot. Bonds9

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

4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid (PubChem CID 135241627) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
PubChem CID135241627
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
SMILESCOc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CCC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C26H26N8O3/c1-26(2,11-10-23(35)36)22-9-5-7-17(29-22)14-34-15-21(32-33-34)20-12-19(30-25(28)31-20)18-8-4-6-16(13-27)24(18)37-3/h4-9,12,15H,10-11,14H2,1-3H3,(H,35,36)(H2,28,30,31)
InChIKeyBEHBYOXICZLQGE-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 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
The IUPAC name of 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid (CID 135241627) is 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid.
What is the SMILES notation for 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
The canonical SMILES for 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid is COc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CCC(=O)O)n3)nn2)nc(N)n1.
What is the InChIKey of 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
The InChIKey is BEHBYOXICZLQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-26(2,11-10-23(35)36)22-9-5-7-17(29-22)14-34-15-21(32-33-34)20-12-19(30-25(28)31-20)18-8-4-6-16(13-27)24(18)37-3/h4-9,12,15H,10-11,14H2,1-3H3,(H,35,36)(H2,28,30,31).
What are the key properties of 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic 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 4-[6-[[4-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 135241627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).