N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C32H37N7O2 — CID 90946993

About N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 90946993) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
• PubChem CID: 90946993
• Molecular Formula: C32H37N7O2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.30
• IUPAC Name: N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
• SMILES: CC(=O)NCCN(c1cccc(C(C)C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C32H37N7O2/c1-24(32(41)38-20-18-37(19-21-38)16-7-10-26-8-4-3-5-9-26)27-11-6-12-28(22-27)39(17-15-33-25(2)40)31-29-13-14-34-30(29)35-23-36-31/h3-14,22-24H,15-21H2,1-2H3,(H,33,40)(H,34,35,36)
• InChIKey: RNDZEPQMQRMQEP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The IUPAC name of N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 90946993) is N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

What is the SMILES notation for N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The canonical SMILES for N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(C(C)C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1)c1ncnc2[nH]ccc12.

What is the InChIKey of N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

The InChIKey is RNDZEPQMQRMQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-24(32(41)38-20-18-37(19-21-38)16-7-10-26-8-4-3-5-9-26)27-11-6-12-28(22-27)39(17-15-33-25(2)40)31-29-13-14-34-30(29)35-23-36-31/h3-14,22-24H,15-21H2,1-2H3,(H,33,40)(H,34,35,36).

What are the key properties of N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?

N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 551.70 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 90946993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).