1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone

C27H25FIN5O3 — CID 134283508

About 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone

1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone (PubChem CID 134283508) has the molecular formula C27H25FIN5O3 and a molecular weight of 613.43 g/mol. Its IUPAC name is 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone.

Molecular Properties

• Compound Name: 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone
• PubChem CID: 134283508
• Molecular Formula: C27H25FIN5O3
• Molecular Weight: 613.43 g/mol
• Exact Mass: 613.10
• IUPAC Name: 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncnc(NC3CCCCN(C(=O)CI)C3)c12
• InChI: InChI=1S/C27H25FIN5O3/c28-22-12-19(37-18-7-2-1-3-8-18)9-10-20(22)25(36)21-14-30-26-24(21)27(32-16-31-26)33-17-6-4-5-11-34(15-17)23(35)13-29/h1-3,7-10,12,14,16-17H,4-6,11,13,15H2,(H2,30,31,32,33)
• InChIKey: NQXYVNINNMSXGP-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.43
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone?

The IUPAC name of 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone (CID 134283508) is 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone.

What is the SMILES notation for 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone?

The canonical SMILES for 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone is O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncnc(NC3CCCCN(C(=O)CI)C3)c12.

What is the InChIKey of 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone?

The InChIKey is NQXYVNINNMSXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FIN5O3/c28-22-12-19(37-18-7-2-1-3-8-18)9-10-20(22)25(36)21-14-30-26-24(21)27(32-16-31-26)33-17-6-4-5-11-34(15-17)23(35)13-29/h1-3,7-10,12,14,16-17H,4-6,11,13,15H2,(H2,30,31,32,33).

What are the key properties of 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone?

1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone has a molecular weight of 613.43 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone is sourced from PubChem (CID 134283508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).