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

C26H26N8O2 — CID 135255914

IUPAC3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C26H26N8O2/c1-3-26(4-2,13-24(35)36)23-10-6-9-19(29-23)15-34-16-22(32-33-34)21-12-20(30-25(28)31-21)18-8-5-7-17(11-18)14-27/h5-12,16H,3-4,13,15H2,1-2H3,(H,35,36)(H2,28,30,31)
InChIKeyKMKVUKCCKRZTBM-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.83
Rot. Bonds9

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

3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid (PubChem CID 135255914) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid
PubChem CID135255914
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C26H26N8O2/c1-3-26(4-2,13-24(35)36)23-10-6-9-19(29-23)15-34-16-22(32-33-34)21-12-20(30-25(28)31-21)18-8-5-7-17(11-18)14-27/h5-12,16H,3-4,13,15H2,1-2H3,(H,35,36)(H2,28,30,31)
InChIKeyKMKVUKCCKRZTBM-UHFFFAOYSA-N
XLogP3.83
TPSA156.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 135255935
N-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]methanesulfinamide
CID 142404236
(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135256110
1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
CID 135260572
methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 135255955
methyl 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate
CID 135241406
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 135256443
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid?
The IUPAC name of 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid (CID 135255914) is 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid?
The canonical SMILES for 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid?
The InChIKey is KMKVUKCCKRZTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-3-26(4-2,13-24(35)36)23-10-6-9-19(29-23)15-34-16-22(32-33-34)21-12-20(30-25(28)31-21)18-8-5-7-17(11-18)14-27/h5-12,16H,3-4,13,15H2,1-2H3,(H,35,36)(H2,28,30,31).
What are the key properties of 3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid?
3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid has a molecular weight of 482.55 g/mol, XLogP of 3.83, 9 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-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid is sourced from PubChem (CID 135255914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).