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

C28H31N7O3 — CID 172805729

About 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

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 (PubChem CID 172805729) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 172805729
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 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
• SMILES: Cc1nc(-c2nnn(C)c2CNc2nccc(Cc3ccccc3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C28H31N7O3/c1-18-25(38-22-10-6-9-20(16-22)27(36)37)12-11-23(31-18)26-24(35(2)34-33-26)17-30-28-29-14-13-21(32-28)15-19-7-4-3-5-8-19/h3-5,7-8,11-14,20,22H,6,9-10,15-17H2,1-2H3,(H,36,37)(H,29,30,32)/t20-,22-/m0/s1
• InChIKey: RMEVTHXHONGGJA-UNMCSNQZSA-N
• XLogP: 4.20
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(-c2nnn(C)c2CNc2nccc(Cc3ccccc3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of 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?

The InChIKey is RMEVTHXHONGGJA-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-18-25(38-22-10-6-9-20(16-22)27(36)37)12-11-23(31-18)26-24(35(2)34-33-26)17-30-28-29-14-13-21(32-28)15-19-7-4-3-5-8-19/h3-5,7-8,11-14,20,22H,6,9-10,15-17H2,1-2H3,(H,36,37)(H,29,30,32)/t20-,22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 513.60 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 172805729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).