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

C24H32N8O3 — CID 158404536

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

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 158404536) has the molecular formula C24H32N8O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-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-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 158404536
• Molecular Formula: C24H32N8O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.26
• IUPAC Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNc2ncnc(CC(C)C)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H32N8O3/c1-14(2)10-21-26-13-27-24(29-21)25-12-19-22(30-31-32(19)4)18-8-9-20(15(3)28-18)35-17-7-5-6-16(11-17)23(33)34/h8-9,13-14,16-17H,5-7,10-12H2,1-4H3,(H,33,34)(H,25,26,27,29)/t16-,17-/m0/s1
• InChIKey: GYNATECNKGVJDT-IRXDYDNUSA-N
• XLogP: 3.20
• 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	3.20
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-[[[4-(2-methylpropyl)-1,3,5-triazin-2-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-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158404536) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-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-[[[4-(2-methylpropyl)-1,3,5-triazin-2-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-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2ncnc(CC(C)C)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is GYNATECNKGVJDT-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H32N8O3/c1-14(2)10-21-26-13-27-24(29-21)25-12-19-22(30-31-32(19)4)18-8-9-20(15(3)28-18)35-17-7-5-6-16(11-17)23(33)34/h8-9,13-14,16-17H,5-7,10-12H2,1-4H3,(H,33,34)(H,25,26,27,29)/t16-,17-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 480.57 g/mol, XLogP of 3.20, 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-[[2-methyl-6-[1-methyl-5-[[[4-(2-methylpropyl)-1,3,5-triazin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158404536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).