3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid

C22H19F2N7O2 — CID 135241476

IUPAC3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(F)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C22H19F2N7O2/c1-12(8-20(32)33)16-7-2-4-13(26-16)10-31-11-19(29-30-31)18-9-17(27-22(25)28-18)14-5-3-6-15(23)21(14)24/h2-7,9,11-12H,8,10H2,1H3,(H,32,33)(H2,25,27,28)
InChIKeyDUIMRXCWASTEIB-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.28
Rot. Bonds7

About 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid

3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid (PubChem CID 135241476) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid
PubChem CID135241476
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(F)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C22H19F2N7O2/c1-12(8-20(32)33)16-7-2-4-13(26-16)10-31-11-19(29-30-31)18-9-17(27-22(25)28-18)14-5-3-6-15(23)21(14)24/h2-7,9,11-12H,8,10H2,1H3,(H,32,33)(H2,25,27,28)
InChIKeyDUIMRXCWASTEIB-UHFFFAOYSA-N
XLogP3.28
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid?
The IUPAC name of 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid (CID 135241476) is 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid?
The canonical SMILES for 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid is CC(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(F)c4F)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid?
The InChIKey is DUIMRXCWASTEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c1-12(8-20(32)33)16-7-2-4-13(26-16)10-31-11-19(29-30-31)18-9-17(27-22(25)28-18)14-5-3-6-15(23)21(14)24/h2-7,9,11-12H,8,10H2,1H3,(H,32,33)(H2,25,27,28).
What are the key properties of 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid?
3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid has a molecular weight of 451.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[2-amino-6-(2,3-difluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]butanoic acid is sourced from PubChem (CID 135241476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).