N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C31H37N7O2 — CID 68705022

About N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68705022) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 68705022
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CCC(c1cccc(C)c1)N1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1
• InChI: InChI=1S/C31H37N7O2/c1-4-27(24-12-8-9-21(2)19-24)37-15-17-38(18-16-37)31(40)26-20-25-29(33-14-13-32-22(3)39)35-28(36-30(25)34-26)23-10-6-5-7-11-23/h5-12,19-20,27H,4,13-18H2,1-3H3,(H,32,39)(H2,33,34,35,36)
• InChIKey: GGMXKYIWPVPUMC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
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-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68705022) is N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CCC(c1cccc(C)c1)N1CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1.

What is the InChIKey of N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is GGMXKYIWPVPUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-4-27(24-12-8-9-21(2)19-24)37-15-17-38(18-16-37)31(40)26-20-25-29(33-14-13-32-22(3)39)35-28(36-30(25)34-26)23-10-6-5-7-11-23/h5-12,19-20,27H,4,13-18H2,1-3H3,(H,32,39)(H2,33,34,35,36).

What are the key properties of N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 539.68 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-[1-(3-methylphenyl)propyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68705022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).