2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide

C29H31ClN6O3 — CID 171048675

About 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide

2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide (PubChem CID 171048675) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide
• PubChem CID: 171048675
• Molecular Formula: C29H31ClN6O3
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide
• SMILES: [C-]#[N+]c1ccc(NC[C@@H]2CCO2)c(NC(=O)CN2CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC2)c1
• InChI: InChI=1S/C29H31ClN6O3/c1-31-22-6-7-25(33-18-24-11-15-38-24)26(17-22)34-28(37)19-36-13-9-23(10-14-36)39-29-8-12-32-27(35-29)16-20-2-4-21(30)5-3-20/h2-8,12,17,23-24,33H,9-11,13-16,18-19H2,(H,34,37)/t24-/m0/s1
• InChIKey: JKSCSPGYNYEHDE-DEOSSOPVSA-N
• XLogP: 4.95
• TPSA: 92.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide?

The IUPAC name of 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide (CID 171048675) is 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide is [C-]#[N+]c1ccc(NC[C@@H]2CCO2)c(NC(=O)CN2CCC(Oc3ccnc(Cc4ccc(Cl)cc4)n3)CC2)c1.

What is the InChIKey of 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide?

The InChIKey is JKSCSPGYNYEHDE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-31-22-6-7-25(33-18-24-11-15-38-24)26(17-22)34-28(37)19-36-13-9-23(10-14-36)39-29-8-12-32-27(35-29)16-20-2-4-21(30)5-3-20/h2-8,12,17,23-24,33H,9-11,13-16,18-19H2,(H,34,37)/t24-/m0/s1.

What are the key properties of 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide?

2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide has a molecular weight of 547.06 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(4-chlorophenyl)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]-N-[5-isocyano-2-[[(2S)-oxetan-2-yl]methylamino]phenyl]acetamide is sourced from PubChem (CID 171048675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).