2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid

C20H14N8O2 — CID 135242317

IUPAC2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cc(C(=O)O)ccn4)nn3)nc(N)n2)c1
InChIInChI=1S/C20H14N8O2/c21-9-12-2-1-3-13(6-12)16-8-17(25-20(22)24-16)18-11-28(27-26-18)10-15-7-14(19(29)30)4-5-23-15/h1-8,11H,10H2,(H,29,30)(H2,22,24,25)
InChIKeyABQFNTNLRBJYLE-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.00
Rot. Bonds5

About 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid

2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 135242317) has the molecular formula C20H14N8O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid
PubChem CID135242317
Molecular FormulaC20H14N8O2
Molecular Weight398.39 g/mol
Exact Mass398.12
IUPAC Name2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cc(C(=O)O)ccn4)nn3)nc(N)n2)c1
InChIInChI=1S/C20H14N8O2/c21-9-12-2-1-3-13(6-12)16-8-17(25-20(22)24-16)18-11-28(27-26-18)10-15-7-14(19(29)30)4-5-23-15/h1-8,11H,10H2,(H,29,30)(H2,22,24,25)
InChIKeyABQFNTNLRBJYLE-UHFFFAOYSA-N
XLogP2.00
TPSA156.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid (CID 135242317) is 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cc(C(=O)O)ccn4)nn3)nc(N)n2)c1.
What is the InChIKey of 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is ABQFNTNLRBJYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N8O2/c21-9-12-2-1-3-13(6-12)16-8-17(25-20(22)24-16)18-11-28(27-26-18)10-15-7-14(19(29)30)4-5-23-15/h1-8,11H,10H2,(H,29,30)(H2,22,24,25).
What are the key properties of 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid?
2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 135242317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).