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

C24H21FN8O2 — CID 135241191

IUPAC3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C24H21FN8O2/c1-24(2,10-21(34)35)20-8-4-6-15(28-20)12-33-13-19(31-32-33)18-9-17(29-23(27)30-18)16-7-3-5-14(11-26)22(16)25/h3-9,13H,10,12H2,1-2H3,(H,34,35)(H2,27,29,30)
InChIKeyHUJHOXHVCFVHOF-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.19
Rot. Bonds7

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

3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (PubChem CID 135241191) has the molecular formula C24H21FN8O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
PubChem CID135241191
Molecular FormulaC24H21FN8O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Name3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C24H21FN8O2/c1-24(2,10-21(34)35)20-8-4-6-15(28-20)12-33-13-19(31-32-33)18-9-17(29-23(27)30-18)16-7-3-5-14(11-26)22(16)25/h3-9,13H,10,12H2,1-2H3,(H,34,35)(H2,27,29,30)
InChIKeyHUJHOXHVCFVHOF-UHFFFAOYSA-N
XLogP3.19
TPSA156.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

US11161850, Example 65
CID 146306990
US11161850, Example 71
CID 146307108
US11365185, Example 15B
CID 137525770
US11365185, Example 16B
CID 152351554
6-[5-(2-Aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]-5,5-dimethylhexanoic acid
CID 57075267
2,2-Dimethyl-3-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)pyridin-2-yl]propanic acid
CID 72705771
2-[4-[[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]methyl]phenyl]acetic acid
CID 118324555
N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-2-[2-fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]acetamide
CID 130423611
3-[2-Amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 135241473
3-[6-[[4-[2-Amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid
CID 135241476
3-[[4-(3-Cyanophenyl)-6-[1-[[6-(trifluoromethyl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135241565
3-[2-Amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 135241582

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)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-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (CID 135241191) is 3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
The InChIKey is HUJHOXHVCFVHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-24(2,10-21(34)35)20-8-4-6-15(28-20)12-33-13-19(31-32-33)18-9-17(29-23(27)30-18)16-7-3-5-14(11-26)22(16)25/h3-9,13H,10,12H2,1-2H3,(H,34,35)(H2,27,29,30).
What are the key properties of 3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?
3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid has a molecular weight of 472.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is sourced from PubChem (CID 135241191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).