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

C28H30ClN7O3 — CID 167388657

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-5-carboxamide

2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 167388657) has the molecular formula C28H30ClN7O3 and a molecular weight of 548.05 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-5-carboxamide.

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-5-carboxamide
• PubChem CID: 167388657
• Molecular Formula: C28H30ClN7O3
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.21
• 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-5-carboxamide
• SMILES: NC(=O)c1ccc2nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C28H30ClN7O3/c29-19-3-1-18(2-4-19)15-24-31-11-7-26(34-24)39-20-8-12-35(13-9-20)17-25-32-23-6-5-22(27(30)37)33-28(23)36(25)16-21-10-14-38-21/h1-7,11,20-21H,8-10,12-17H2,(H2,30,37)/t21-/m0/s1
• InChIKey: HKTIGHAKKXJUNW-NRFANRHFSA-N
• XLogP: 3.40
• TPSA: 121.28 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	548.05
LogP ≤ 5	3.40
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-5-carboxamide?

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-5-carboxamide (CID 167388657) 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-5-carboxamide.

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-5-carboxamide?

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-5-carboxamide is NC(=O)c1ccc2nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC3)n(C[C@@H]3CCO3)c2n1.

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-5-carboxamide?

The InChIKey is HKTIGHAKKXJUNW-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30ClN7O3/c29-19-3-1-18(2-4-19)15-24-31-11-7-26(34-24)39-20-8-12-35(13-9-20)17-25-32-23-6-5-22(27(30)37)33-28(23)36(25)16-21-10-14-38-21/h1-7,11,20-21H,8-10,12-17H2,(H2,30,37)/t21-/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-5-carboxamide?

2-[[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 548.05 g/mol, XLogP of 3.40, 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-5-carboxamide is sourced from PubChem (CID 167388657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).