2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid

C28H29ClN6O4 — CID 167003545

About 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid

2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 167003545) has the molecular formula C28H29ClN6O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 167003545
• Molecular Formula: C28H29ClN6O4
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cnc2c(c1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C28H29ClN6O4/c29-20-3-1-18(2-4-20)13-24-30-9-5-26(33-24)39-21-6-10-34(11-7-21)17-25-32-23-14-19(28(36)37)15-31-27(23)35(25)16-22-8-12-38-22/h1-5,9,14-15,21-22H,6-8,10-13,16-17H2,(H,36,37)/t22-/m0/s1
• InChIKey: LWEKRPBDAYWFHE-QFIPXVFZSA-N
• XLogP: 4.00
• TPSA: 115.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid (CID 167003545) is 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2c(c1)nc(CN1CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?

The InChIKey is LWEKRPBDAYWFHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c29-20-3-1-18(2-4-20)13-24-30-9-5-26(33-24)39-21-6-10-34(11-7-21)17-25-32-23-14-19(28(36)37)15-31-27(23)35(25)16-22-8-12-38-22/h1-5,9,14-15,21-22H,6-8,10-13,16-17H2,(H,36,37)/t22-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid?

2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 549.03 g/mol, XLogP of 4.00, 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-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 167003545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).