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

C27H28N8O3 — CID 135241501

IUPAC4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
SMILESCCOc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CCC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C27H28N8O3/c1-4-38-25-17(14-28)7-5-9-19(25)20-13-21(32-26(29)31-20)22-16-35(34-33-22)15-18-8-6-10-23(30-18)27(2,3)12-11-24(36)37/h5-10,13,16H,4,11-12,15H2,1-3H3,(H,36,37)(H2,29,31,32)
InChIKeyWNTVPROZLNHVFH-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.84
Rot. Bonds10

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

4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid (PubChem CID 135241501) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
PubChem CID135241501
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
SMILESCCOc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)CCC(=O)O)n3)nn2)nc(N)n1
InChIInChI=1S/C27H28N8O3/c1-4-38-25-17(14-28)7-5-9-19(25)20-13-21(32-26(29)31-20)22-16-35(34-33-22)15-18-8-6-10-23(30-18)27(2,3)12-11-24(36)37/h5-10,13,16H,4,11-12,15H2,1-3H3,(H,36,37)(H2,29,31,32)
InChIKeyWNTVPROZLNHVFH-UHFFFAOYSA-N
XLogP3.84
TPSA165.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid with MolForge

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Related Compounds

Methyl 4-[4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]triazol-1-yl]butanoate
CID 177380016
Methyl 4-[4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]triazol-1-yl]benzoate
CID 177658864
[3-cyano-2-(3-{3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl}propoxy)phenyl]acetic acid
CID 69643928
4-[6-[[4-[2-Amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
CID 135241357
3-[6-[[4-[2-Amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 135241647
4-[6-[[4-[2-Amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid
CID 135241971
2-[6-[[4-[2-Amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
CID 135242012
4-[1-[(6-Tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine
CID 135255909
3-[6-[[4-[2-Amino-6-(3-fluoro-2-methoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-2-(hydroxymethyl)-3-methylbutanal
CID 135255915
4-(3-Fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
CID 135256140
4-[1-[(6-Ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine
CID 135272693
4-(3-Fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 135272804

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)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-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid (CID 135241501) is 4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)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-ethoxyphenyl)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-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid is CCOc1c(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-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
The InChIKey is WNTVPROZLNHVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-4-38-25-17(14-28)7-5-9-19(25)20-13-21(32-26(29)31-20)22-16-35(34-33-22)15-18-8-6-10-23(30-18)27(2,3)12-11-24(36)37/h5-10,13,16H,4,11-12,15H2,1-3H3,(H,36,37)(H2,29,31,32).
What are the key properties of 4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid?
4-[6-[[4-[2-amino-6-(3-cyano-2-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid has a molecular weight of 512.57 g/mol, XLogP of 3.84, 10 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-ethoxyphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-4-methylpentanoic acid is sourced from PubChem (CID 135241501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).