2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

C27H26BrN5O3 — CID 134283021

About 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone

2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 134283021) has the molecular formula C27H26BrN5O3 and a molecular weight of 548.44 g/mol. Its IUPAC name is 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
• PubChem CID: 134283021
• Molecular Formula: C27H26BrN5O3
• Molecular Weight: 548.44 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(NCC3CCCCN3C(=O)CBr)c12
• InChI: InChI=1S/C27H26BrN5O3/c28-14-23(34)33-13-5-4-6-19(33)15-29-26-24-22(16-30-27(24)32-17-31-26)25(35)18-9-11-21(12-10-18)36-20-7-2-1-3-8-20/h1-3,7-12,16-17,19H,4-6,13-15H2,(H2,29,30,31,32)
• InChIKey: CXCHGFNXQBIPGP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone (CID 134283021) is 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is O=C(c1ccc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(NCC3CCCCN3C(=O)CBr)c12.

What is the InChIKey of 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?

The InChIKey is CXCHGFNXQBIPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O3/c28-14-23(34)33-13-5-4-6-19(33)15-29-26-24-22(16-30-27(24)32-17-31-26)25(35)18-9-11-21(12-10-18)36-20-7-2-1-3-8-20/h1-3,7-12,16-17,19H,4-6,13-15H2,(H2,29,30,31,32).

What are the key properties of 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone?

2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 548.44 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[2-[[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134283021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).