ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate

C29H26ClN5O4 — CID 69159060

About ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate

ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate (PubChem CID 69159060) has the molecular formula C29H26ClN5O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate
• PubChem CID: 69159060
• Molecular Formula: C29H26ClN5O4
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.17
• IUPAC Name: ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate
• SMILES: CCOC(=O)c1ccccc1OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(N)c4)c(Cl)c3)c21
• InChI: InChI=1S/C29H26ClN5O4/c1-2-37-29(36)22-8-3-4-9-25(22)38-15-14-35-13-12-24-27(35)28(33-18-32-24)34-20-10-11-26(23(30)17-20)39-21-7-5-6-19(31)16-21/h3-13,16-18H,2,14-15,31H2,1H3,(H,32,33,34)
• InChIKey: LHHZJSLOIMATGS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate?

The IUPAC name of ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate (CID 69159060) is ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate.

What is the SMILES notation for ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate?

The canonical SMILES for ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate is CCOC(=O)c1ccccc1OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(N)c4)c(Cl)c3)c21.

What is the InChIKey of ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate?

The InChIKey is LHHZJSLOIMATGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O4/c1-2-37-29(36)22-8-3-4-9-25(22)38-15-14-35-13-12-24-27(35)28(33-18-32-24)34-20-10-11-26(23(30)17-20)39-21-7-5-6-19(31)16-21/h3-13,16-18H,2,14-15,31H2,1H3,(H,32,33,34).

What are the key properties of ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate?

ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate has a molecular weight of 544.01 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate is sourced from PubChem (CID 69159060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).