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

C27H24FN5O4 — CID 134283080

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

[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone (PubChem CID 134283080) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is [3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone.

Molecular Properties

• Compound Name: [3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone
• PubChem CID: 134283080
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: [3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone
• SMILES: CC1OC1C(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4F)c23)C1
• InChI: InChI=1S/C27H24FN5O4/c1-15-24(36-15)27(35)33-10-9-16(13-33)32-26-22-20(12-29-25(22)30-14-31-26)23(34)19-8-7-18(11-21(19)28)37-17-5-3-2-4-6-17/h2-8,11-12,14-16,24H,9-10,13H2,1H3,(H2,29,30,31,32)
• InChIKey: IKMKWLCXOVVTCI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone (CID 134283080) is [3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone.

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

The canonical SMILES for [3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone is CC1OC1C(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4F)c23)C1.

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

The InChIKey is IKMKWLCXOVVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-15-24(36-15)27(35)33-10-9-16(13-33)32-26-22-20(12-29-25(22)30-14-31-26)23(34)19-8-7-18(11-21(19)28)37-17-5-3-2-4-6-17/h2-8,11-12,14-16,24H,9-10,13H2,1H3,(H2,29,30,31,32).

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

[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone has a molecular weight of 501.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone is sourced from PubChem (CID 134283080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).