N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C32H39N7O2 — CID 68564793

About N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68564793) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 68564793
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CC(C)N(CCCc4ccccc4)C(C)C3)cc12
• InChI: InChI=1S/C32H39N7O2/c1-22-20-38(21-23(2)39(22)18-10-13-25-11-6-4-7-12-25)32(41)28-19-27-30(34-17-16-33-24(3)40)36-29(37-31(27)35-28)26-14-8-5-9-15-26/h4-9,11-12,14-15,19,22-23H,10,13,16-18,20-21H2,1-3H3,(H,33,40)(H2,34,35,36,37)
• InChIKey: JOBUPXWCYFXHBW-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.34
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-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68564793) is N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)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-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CC(C)N(CCCc4ccccc4)C(C)C3)cc12.

What is the InChIKey of N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is JOBUPXWCYFXHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-22-20-38(21-23(2)39(22)18-10-13-25-11-6-4-7-12-25)32(41)28-19-27-30(34-17-16-33-24(3)40)36-29(37-31(27)35-28)26-14-8-5-9-15-26/h4-9,11-12,14-15,19,22-23H,10,13,16-18,20-21H2,1-3H3,(H,33,40)(H2,34,35,36,37).

What are the key properties of N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 553.71 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[3,5-dimethyl-4-(3-phenylpropyl)piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68564793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).