N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C31H39BrN6O2 — CID 142259195

About N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 142259195) has the molecular formula C31H39BrN6O2 and a molecular weight of 607.60 g/mol. Its IUPAC name is N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 142259195
• Molecular Formula: C31H39BrN6O2
• Molecular Weight: 607.60 g/mol
• Exact Mass: 606.23
• IUPAC Name: N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CCCC(CCNCCc1ccccc1Br)OCc1cc2c(NCCNC(C)=O)nc(-c3ccccc3)nc2[nH]1
• InChI: InChI=1S/C31H39BrN6O2/c1-3-9-26(15-17-33-16-14-23-10-7-8-13-28(23)32)40-21-25-20-27-30(35-19-18-34-22(2)39)37-29(38-31(27)36-25)24-11-5-4-6-12-24/h4-8,10-13,20,26,33H,3,9,14-19,21H2,1-2H3,(H,34,39)(H2,35,36,37,38)
• InChIKey: SJYBOXXMUQDKGC-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 142259195) is N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CCCC(CCNCCc1ccccc1Br)OCc1cc2c(NCCNC(C)=O)nc(-c3ccccc3)nc2[nH]1.

What is the InChIKey of N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is SJYBOXXMUQDKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN6O2/c1-3-9-26(15-17-33-16-14-23-10-7-8-13-28(23)32)40-21-25-20-27-30(35-19-18-34-22(2)39)37-29(38-31(27)36-25)24-11-5-4-6-12-24/h4-8,10-13,20,26,33H,3,9,14-19,21H2,1-2H3,(H,34,39)(H2,35,36,37,38).

What are the key properties of N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 607.60 g/mol, XLogP of 5.84, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[1-[2-(2-bromophenyl)ethylamino]hexan-3-yloxymethyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 142259195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).