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

C24H32N8O3 — CID 160539799

About 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

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 (PubChem CID 160539799) has the molecular formula C24H32N8O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160539799
• Molecular Formula: C24H32N8O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.26
• IUPAC Name: 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
• SMILES: CCC(C)c1ncnc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
• InChI: InChI=1S/C24H32N8O3/c1-5-14(2)22-26-13-27-24(29-22)25-12-19-21(30-31-32(19)4)18-9-10-20(15(3)28-18)35-17-8-6-7-16(11-17)23(33)34/h9-10,13-14,16-17H,5-8,11-12H2,1-4H3,(H,33,34)(H,25,26,27,29)/t14?,16-,17-/m0/s1
• InChIKey: QWQDCUBCPQENBB-HGVHAKBWSA-N
• XLogP: 3.52
• TPSA: 140.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.52
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-[[(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)c1ncnc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1.

What is the InChIKey of 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?

The InChIKey is QWQDCUBCPQENBB-HGVHAKBWSA-N. The full InChI is InChI=1S/C24H32N8O3/c1-5-14(2)22-26-13-27-24(29-22)25-12-19-21(30-31-32(19)4)18-9-10-20(15(3)28-18)35-17-8-6-7-16(11-17)23(33)34/h9-10,13-14,16-17H,5-8,11-12H2,1-4H3,(H,33,34)(H,25,26,27,29)/t14?,16-,17-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 480.57 g/mol, XLogP of 3.52, 9 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-[[(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 is sourced from PubChem (CID 160539799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).