2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid

C25H24FN7O2 — CID 165072461

IUPAC2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(C5(CC(=O)O)CCC5)n4)nn3)nc(N)n2)c1F
InChIInChI=1S/C25H24FN7O2/c1-15-5-2-7-17(23(15)26)18-11-19(30-24(27)29-18)20-14-33(32-31-20)13-16-6-3-8-21(28-16)25(9-4-10-25)12-22(34)35/h2-3,5-8,11,14H,4,9-10,12-13H2,1H3,(H,34,35)(H2,27,29,30)
InChIKeyOLGLLSPMSMOJRK-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.77
Rot. Bonds7

About 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid

2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid (PubChem CID 165072461) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid
PubChem CID165072461
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC Name2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(C5(CC(=O)O)CCC5)n4)nn3)nc(N)n2)c1F
InChIInChI=1S/C25H24FN7O2/c1-15-5-2-7-17(23(15)26)18-11-19(30-24(27)29-18)20-14-33(32-31-20)13-16-6-3-8-21(28-16)25(9-4-10-25)12-22(34)35/h2-3,5-8,11,14H,4,9-10,12-13H2,1H3,(H,34,35)(H2,27,29,30)
InChIKeyOLGLLSPMSMOJRK-UHFFFAOYSA-N
XLogP3.77
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid
CID 156666502
3-[2-amino-6-[1-[[6-[(1R)-1-methoxyethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 135256155
methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 156776085
carbon dioxide;4-(3-fluoro-2-methoxyphenyl)-6-[1-[[6-(2-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 161034762
3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 135241619
4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine
CID 165108579
4-(2-ethylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 164954782
3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 135272694
3-[2-amino-6-[1-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyridin-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 162349482
5-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 135272702
3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 162349396
4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-6-(4-methylphenyl)pyrimidin-2-amine
CID 165100654

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid (CID 165072461) is 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid is Cc1cccc(-c2cc(-c3cn(Cc4cccc(C5(CC(=O)O)CCC5)n4)nn3)nc(N)n2)c1F.
What is the InChIKey of 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid?
The InChIKey is OLGLLSPMSMOJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c1-15-5-2-7-17(23(15)26)18-11-19(30-24(27)29-18)20-14-33(32-31-20)13-16-6-3-8-21(28-16)25(9-4-10-25)12-22(34)35/h2-3,5-8,11,14H,4,9-10,12-13H2,1H3,(H,34,35)(H2,27,29,30).
What are the key properties of 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid?
2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid has a molecular weight of 473.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[4-[2-amino-6-(2-fluoro-3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]cyclobutyl]acetic acid is sourced from PubChem (CID 165072461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).