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

C26H23FIN5O3 — CID 134283007

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

1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone (PubChem CID 134283007) has the molecular formula C26H23FIN5O3 and a molecular weight of 599.40 g/mol. Its IUPAC name is 1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone.

Molecular Properties

• Compound Name: 1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone
• PubChem CID: 134283007
• Molecular Formula: C26H23FIN5O3
• Molecular Weight: 599.40 g/mol
• Exact Mass: 599.08
• IUPAC Name: 1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncnc(NCC3CCCN3C(=O)CI)c12
• InChI: InChI=1S/C26H23FIN5O3/c27-21-11-18(36-17-6-2-1-3-7-17)8-9-19(21)24(35)20-14-30-26-23(20)25(31-15-32-26)29-13-16-5-4-10-33(16)22(34)12-28/h1-3,6-9,11,14-16H,4-5,10,12-13H2,(H2,29,30,31,32)
• InChIKey: ROKSNFPHMULADW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.40
LogP ≤ 5	4.96
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-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone?

The IUPAC name of 1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone (CID 134283007) is 1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone.

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

The canonical SMILES for 1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone is O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncnc(NCC3CCCN3C(=O)CI)c12.

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

The InChIKey is ROKSNFPHMULADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FIN5O3/c27-21-11-18(36-17-6-2-1-3-7-17)8-9-19(21)24(35)20-14-30-26-23(20)25(31-15-32-26)29-13-16-5-4-10-33(16)22(34)12-28/h1-3,6-9,11,14-16H,4-5,10,12-13H2,(H2,29,30,31,32).

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

1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone has a molecular weight of 599.40 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone is sourced from PubChem (CID 134283007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).