2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C30H30N6O4 — CID 167388748

About 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388748) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388748
• Molecular Formula: C30H30N6O4
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: N#Cc1ccc(Cc2nccc(OC3CCC(Cc4nc5ccc(C(=O)O)nc5n4CC4CCO4)CC3)n2)cc1
• InChI: InChI=1S/C30H30N6O4/c31-17-21-3-1-19(2-4-21)15-26-32-13-11-28(35-26)40-22-7-5-20(6-8-22)16-27-33-24-9-10-25(30(37)38)34-29(24)36(27)18-23-12-14-39-23/h1-4,9-11,13,20,22-23H,5-8,12,14-16,18H2,(H,37,38)
• InChIKey: YERZUQOTESZINV-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 136.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388748) is 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is N#Cc1ccc(Cc2nccc(OC3CCC(Cc4nc5ccc(C(=O)O)nc5n4CC4CCO4)CC3)n2)cc1.

What is the InChIKey of 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is YERZUQOTESZINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c31-17-21-3-1-19(2-4-21)15-26-32-13-11-28(35-26)40-22-7-5-20(6-8-22)16-27-33-24-9-10-25(30(37)38)34-29(24)36(27)18-23-12-14-39-23/h1-4,9-11,13,20,22-23H,5-8,12,14-16,18H2,(H,37,38).

What are the key properties of 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-cyanophenyl)methyl]pyrimidin-4-yl]oxycyclohexyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).