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

C22H27N7O3S — CID 159414207

About 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

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 (PubChem CID 159414207) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159414207
• Molecular Formula: C22H27N7O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.19
• IUPAC Name: 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
• SMILES: CSc1cc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)ncn1
• InChI: InChI=1S/C22H27N7O3S/c1-13-18(32-15-6-4-5-14(9-15)22(30)31)8-7-16(26-13)21-17(29(2)28-27-21)11-23-19-10-20(33-3)25-12-24-19/h7-8,10,12,14-15H,4-6,9,11H2,1-3H3,(H,30,31)(H,23,24,25)/t14-,15-/m0/s1
• InChIKey: LOYOBWAEBBYDPJ-GJZGRUSLSA-N
• XLogP: 3.33
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CSc1cc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)ncn1.

What is the InChIKey of 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?

The InChIKey is LOYOBWAEBBYDPJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-13-18(32-15-6-4-5-14(9-15)22(30)31)8-7-16(26-13)21-17(29(2)28-27-21)11-23-19-10-20(33-3)25-12-24-19/h7-8,10,12,14-15H,4-6,9,11H2,1-3H3,(H,30,31)(H,23,24,25)/t14-,15-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 469.57 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159414207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).