2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid

C24H21N7O3 — CID 164986447

IUPAC2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid
SMILESC#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)OCC(=O)O)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C24H21N7O3/c1-3-16-6-4-7-17(10-16)20-11-21(28-24(25)27-20)22-13-31(30-29-22)12-18-8-5-9-19(26-18)15(2)34-14-23(32)33/h1,4-11,13,15H,12,14H2,2H3,(H,32,33)(H2,25,27,28)
InChIKeySSFUCHQBAYFWSV-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.57
Rot. Bonds8

About 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid

2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid (PubChem CID 164986447) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid
PubChem CID164986447
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid
SMILESC#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)OCC(=O)O)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C24H21N7O3/c1-3-16-6-4-7-17(10-16)20-11-21(28-24(25)27-20)22-13-31(30-29-22)12-18-8-5-9-19(26-18)15(2)34-14-23(32)33/h1,4-11,13,15H,12,14H2,2H3,(H,32,33)(H2,25,27,28)
InChIKeySSFUCHQBAYFWSV-UHFFFAOYSA-N
XLogP2.57
TPSA141.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine
CID 164986448
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
(3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid
CID 135260582
3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 159775376
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
CID 164986451
(2R)-6-amino-2-[(2R)-2-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propyl]hexanoic acid
CID 166667530
N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
CID 165066712
3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135255994
3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid
CID 135255914
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-propan-2-ylphenyl)pyrimidin-2-amine
CID 135241997

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid?
The IUPAC name of 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid (CID 164986447) is 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid.
What is the SMILES notation for 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid?
The canonical SMILES for 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)OCC(=O)O)n4)nn3)nc(N)n2)c1.
What is the InChIKey of 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid?
The InChIKey is SSFUCHQBAYFWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-3-16-6-4-7-17(10-16)20-11-21(28-24(25)27-20)22-13-31(30-29-22)12-18-8-5-9-19(26-18)15(2)34-14-23(32)33/h1,4-11,13,15H,12,14H2,2H3,(H,32,33)(H2,25,27,28).
What are the key properties of 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid?
2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid has a molecular weight of 455.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid is sourced from PubChem (CID 164986447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).