trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H27N7O4 — CID 166679619

About trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 166679619) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 166679619
• Molecular Formula: C22H27N7O4
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.21
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)ncn1
• InChI: InChI=1S/C22H27N7O4/c1-13-18(33-15-6-4-5-14(9-15)22(30)31)8-7-16(26-13)21-17(29(2)28-27-21)11-23-19-10-20(32-3)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: RNEIUNUQLLYGKE-GJZGRUSLSA-N
• XLogP: 2.62
• TPSA: 137.17 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	453.50
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 166679619) is trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is COc1cc(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-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is RNEIUNUQLLYGKE-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-13-18(33-15-6-4-5-14(9-15)22(30)31)8-7-16(26-13)21-17(29(2)28-27-21)11-23-19-10-20(32-3)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-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 2.62, 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-[[6-[5-[[(6-methoxypyrimidin-4-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166679619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).