3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

C26H27FN8O3 — CID 175903324

IUPAC3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNc2nccc(-c3ccccc3F)n2)ncc1OC1CCCC(C(=O)O)C1
InChIInChI=1S/C26H27FN8O3/c1-15-22(38-17-7-5-6-16(12-17)25(36)37)14-29-24(31-15)23-21(35(2)34-33-23)13-30-26-28-11-10-20(32-26)18-8-3-4-9-19(18)27/h3-4,8-11,14,16-17H,5-7,12-13H2,1-2H3,(H,36,37)(H,28,30,32)
InChIKeyVIHQIVVOSWDTKX-UHFFFAOYSA-N
MW518.55 g/mol
LogP3.81
Rot. Bonds8

About 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid

3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 175903324) has the molecular formula C26H27FN8O3 and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID175903324
Molecular FormulaC26H27FN8O3
Molecular Weight518.55 g/mol
Exact Mass518.22
IUPAC Name3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNc2nccc(-c3ccccc3F)n2)ncc1OC1CCCC(C(=O)O)C1
InChIInChI=1S/C26H27FN8O3/c1-15-22(38-17-7-5-6-16(12-17)25(36)37)14-29-24(31-15)23-21(35(2)34-33-23)13-30-26-28-11-10-20(32-26)18-8-3-4-9-19(18)27/h3-4,8-11,14,16-17H,5-7,12-13H2,1-2H3,(H,36,37)(H,28,30,32)
InChIKeyVIHQIVVOSWDTKX-UHFFFAOYSA-N
XLogP3.81
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

trans-(1S,3S)-3-[[6-[5-[[(4-benzylpyrimidin-2-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 172805729
trans-(1S,3S)-3-[[6-[5-[[[4-(1,1-difluoropropyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159396566
trans-(1S,5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methylpyrazin-2-yl]-5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]triazol-1-yl]methyl]-5-[[6-[5-[(6-cyclopropyl-2-pyridinyl)amino]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166679592
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155678529
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159562243
trans-(1S,3S)-3-[[6-[5-[[[4-(3,3-difluoro-1-methylcyclobutyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 162240060
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158509927
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 172821830
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158404536
(3S)-3-[[2-ethyl-6-[1-methyl-5-[[(4-propan-2-ylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 167263307
trans-(1S,3S)-3-[[6-[5-[[(4-butan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 160539799
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 159414207

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid (CID 175903324) is 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2nccc(-c3ccccc3F)n2)ncc1OC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is VIHQIVVOSWDTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O3/c1-15-22(38-17-7-5-6-16(12-17)25(36)37)14-29-24(31-15)23-21(35(2)34-33-23)13-30-26-28-11-10-20(32-26)18-8-3-4-9-19(18)27/h3-4,8-11,14,16-17H,5-7,12-13H2,1-2H3,(H,36,37)(H,28,30,32).
What are the key properties of 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid?
3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 518.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[[[4-(2-fluorophenyl)pyrimidin-2-yl]amino]methyl]-1-methyltriazol-4-yl]-4-methylpyrimidin-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 175903324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).