tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C34H48N8O7 — CID 155599230

About tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 155599230) has the molecular formula C34H48N8O7 and a molecular weight of 680.81 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 155599230
• Molecular Formula: C34H48N8O7
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.36
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CCCn1cc(-c2nc(Nc3ccc(C(=O)NCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)cc3)nc3[nH]ccc23)cn1
• InChI: InChI=1S/C34H48N8O7/c1-5-14-42-24-26(23-38-42)29-28-10-11-35-30(28)41-32(40-29)39-27-8-6-25(7-9-27)31(43)36-12-15-45-17-19-47-21-22-48-20-18-46-16-13-37-33(44)49-34(2,3)4/h6-11,23-24H,5,12-22H2,1-4H3,(H,36,43)(H,37,44)(H2,35,39,40,41)
• InChIKey: VQQPHHFVRGLQNJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 175.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 155599230) is tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CCCn1cc(-c2nc(Nc3ccc(C(=O)NCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)cc3)nc3[nH]ccc23)cn1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is VQQPHHFVRGLQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N8O7/c1-5-14-42-24-26(23-38-42)29-28-10-11-35-30(28)41-32(40-29)39-27-8-6-25(7-9-27)31(43)36-12-15-45-17-19-47-21-22-48-20-18-46-16-13-37-33(44)49-34(2,3)4/h6-11,23-24H,5,12-22H2,1-4H3,(H,36,43)(H,37,44)(H2,35,39,40,41).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 680.81 g/mol, XLogP of 4.30, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[2-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 155599230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).