2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid

C26H32N6O4 — CID 166105505

IUPAC2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1C1CCOC(CC(=O)O)C1
InChIInChI=1S/C26H32N6O4/c1-3-20-19(17-10-12-35-18(13-17)14-24(33)34)7-8-22(28-20)25-23(32(2)31-30-25)15-36-26-27-11-9-21(29-26)16-5-4-6-16/h7-9,11,16-18H,3-6,10,12-15H2,1-2H3,(H,33,34)
InChIKeyGUBDYQURCYQQNF-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.81
Rot. Bonds9

About 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid

2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid (PubChem CID 166105505) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid
PubChem CID166105505
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1C1CCOC(CC(=O)O)C1
InChIInChI=1S/C26H32N6O4/c1-3-20-19(17-10-12-35-18(13-17)14-24(33)34)7-8-22(28-20)25-23(32(2)31-30-25)15-36-26-27-11-9-21(29-26)16-5-4-6-16/h7-9,11,16-18H,3-6,10,12-15H2,1-2H3,(H,33,34)
InChIKeyGUBDYQURCYQQNF-UHFFFAOYSA-N
XLogP3.81
TPSA125.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxan-3-yl]acetic acid
CID 166105673
methyl 2-[4-[2-ethyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 166105493
ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
methyl 2-[(2S,6S)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 175791954
methyl 2-[(2R,6R)-6-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxan-2-yl]acetate
CID 176826623
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
ethyl 2-[3-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]cyclohexyl]acetate
CID 166105547
ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096169
ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 170742109
trans-(1S,3S)-3-[[6-[5-[[4-(azetidin-1-yl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 157157555
ethyl 2-[4-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]morpholin-2-yl]acetate
CID 162730000
2-[5-[5-[3-(2-ethoxy-2-oxoethyl)cyclohexyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]ethanesulfonic acid
CID 166105609

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid (CID 166105505) is 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid is CCc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1C1CCOC(CC(=O)O)C1.
What is the InChIKey of 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid?
The InChIKey is GUBDYQURCYQQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-3-20-19(17-10-12-35-18(13-17)14-24(33)34)7-8-22(28-20)25-23(32(2)31-30-25)15-36-26-27-11-9-21(29-26)16-5-4-6-16/h7-9,11,16-18H,3-6,10,12-15H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid?
2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid has a molecular weight of 492.58 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 166105505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).