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

C27H25ClFN5O3 — CID 134283610

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

2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone (PubChem CID 134283610) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone
• PubChem CID: 134283610
• Molecular Formula: C27H25ClFN5O3
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncnc(NC3CCCCN(C(=O)CCl)C3)c12
• InChI: InChI=1S/C27H25ClFN5O3/c28-13-23(35)34-11-5-4-6-17(15-34)33-27-24-21(14-30-26(24)31-16-32-27)25(36)20-10-9-19(12-22(20)29)37-18-7-2-1-3-8-18/h1-3,7-10,12,14,16-17H,4-6,11,13,15H2,(H2,30,31,32,33)
• InChIKey: SVLFGIWCTMBCJH-UHFFFAOYSA-N
• XLogP: 5.15
• 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	521.98
LogP ≤ 5	5.15
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-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone?

The IUPAC name of 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone (CID 134283610) is 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone.

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

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

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

The InChIKey is SVLFGIWCTMBCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c28-13-23(35)34-11-5-4-6-17(15-34)33-27-24-21(14-30-26(24)31-16-32-27)25(36)20-10-9-19(12-22(20)29)37-18-7-2-1-3-8-18/h1-3,7-10,12,14,16-17H,4-6,11,13,15H2,(H2,30,31,32,33).

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

2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone has a molecular weight of 521.98 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone is sourced from PubChem (CID 134283610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).