methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate

C28H25N5O6 — CID 134283040

About methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate

methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate (PubChem CID 134283040) has the molecular formula C28H25N5O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate
• PubChem CID: 134283040
• Molecular Formula: C28H25N5O6
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.18
• IUPAC Name: methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate
• SMILES: COC(=O)C1OC1C(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4)c23)C1
• InChI: InChI=1S/C28H25N5O6/c1-37-28(36)24-23(39-24)27(35)33-12-11-17(14-33)32-26-21-20(13-29-25(21)30-15-31-26)22(34)16-7-9-19(10-8-16)38-18-5-3-2-4-6-18/h2-10,13,15,17,23-24H,11-12,14H2,1H3,(H2,29,30,31,32)
• InChIKey: DLEXGKYQGFBEPI-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 139.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate?

The IUPAC name of methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate (CID 134283040) is methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate.

What is the SMILES notation for methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate?

The canonical SMILES for methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate is COC(=O)C1OC1C(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4)c23)C1.

What is the InChIKey of methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate?

The InChIKey is DLEXGKYQGFBEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6/c1-37-28(36)24-23(39-24)27(35)33-12-11-17(14-33)32-26-21-20(13-29-25(21)30-15-31-26)22(34)16-7-9-19(10-8-16)38-18-5-3-2-4-6-18/h2-10,13,15,17,23-24H,11-12,14H2,1H3,(H2,29,30,31,32).

What are the key properties of methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate?

methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate has a molecular weight of 527.54 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate is sourced from PubChem (CID 134283040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).