(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

C25H33N7O3 — CID 167263307

IUPAC(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
SMILESCCc1nc(-c2nnn(C)c2CNc2nccc(C(C)C)n2)ccc1O[C@H]1CCCC(C(=O)O)C1
InChIInChI=1S/C25H33N7O3/c1-5-18-22(35-17-8-6-7-16(13-17)24(33)34)10-9-20(28-18)23-21(32(4)31-30-23)14-27-25-26-12-11-19(29-25)15(2)3/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,33,34)(H,26,27,29)/t16?,17-/m0/s1
InChIKeyXIGMOVGGLSTGPO-DJNXLDHESA-N
MW479.59 g/mol
LogP3.99
Rot. Bonds9

About (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

(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 (PubChem CID 167263307) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167263307
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name(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
SMILESCCc1nc(-c2nnn(C)c2CNc2nccc(C(C)C)n2)ccc1O[C@H]1CCCC(C(=O)O)C1
InChIInChI=1S/C25H33N7O3/c1-5-18-22(35-17-8-6-7-16(13-17)24(33)34)10-9-20(28-18)23-21(32(4)31-30-23)14-27-25-26-12-11-19(29-25)15(2)3/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,33,34)(H,26,27,29)/t16?,17-/m0/s1
InChIKeyXIGMOVGGLSTGPO-DJNXLDHESA-N
XLogP3.99
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nc(-c2nnn(C)c2CNc2nccc(C(C)C)n2)ccc1O[C@H]1CCCC(C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is XIGMOVGGLSTGPO-DJNXLDHESA-N. The full InChI is InChI=1S/C25H33N7O3/c1-5-18-22(35-17-8-6-7-16(13-17)24(33)34)10-9-20(28-18)23-21(32(4)31-30-23)14-27-25-26-12-11-19(29-25)15(2)3/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,33,34)(H,26,27,29)/t16?,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167263307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).