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

C25H33N7O4 — CID 158509927

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(propan-2-yloxymethyl)pyrimidin-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-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 158509927) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(propan-2-yloxymethyl)pyrimidin-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-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 158509927
• Molecular Formula: C25H33N7O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.26
• IUPAC Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2CNc2nccc(COC(C)C)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C25H33N7O4/c1-15(2)35-14-18-10-11-26-25(29-18)27-13-21-23(30-31-32(21)4)20-8-9-22(16(3)28-20)36-19-7-5-6-17(12-19)24(33)34/h8-11,15,17,19H,5-7,12-14H2,1-4H3,(H,33,34)(H,26,27,29)/t17-,19-/m0/s1
• InChIKey: HKXQJHCZQSTUID-HKUYNNGSSA-N
• XLogP: 3.53
• TPSA: 137.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.53
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-(propan-2-yloxymethyl)pyrimidin-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-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158509927) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(propan-2-yloxymethyl)pyrimidin-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-(propan-2-yloxymethyl)pyrimidin-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-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2nccc(COC(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-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is HKXQJHCZQSTUID-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-15(2)35-14-18-10-11-26-25(29-18)27-13-21-23(30-31-32(21)4)20-8-9-22(16(3)28-20)36-19-7-5-6-17(12-19)24(33)34/h8-11,15,17,19H,5-7,12-14H2,1-4H3,(H,33,34)(H,26,27,29)/t17-,19-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[4-(propan-2-yloxymethyl)pyrimidin-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-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 3.53, 10 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-(propan-2-yloxymethyl)pyrimidin-2-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158509927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).