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

C30H32ClN7O3 — CID 59128400

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

N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 59128400) has the molecular formula C30H32ClN7O3 and a molecular weight of 574.09 g/mol. Its IUPAC name is N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 59128400
• Molecular Formula: C30H32ClN7O3
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.23
• IUPAC Name: N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]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)N3CCN(C(=O)CCc4ccccc4Cl)CC3)cc12
• InChI: InChI=1S/C30H32ClN7O3/c1-20(39)32-13-14-33-28-23-19-25(34-29(23)36-27(35-28)22-8-3-2-4-9-22)30(41)38-17-15-37(16-18-38)26(40)12-11-21-7-5-6-10-24(21)31/h2-10,19H,11-18H2,1H3,(H,32,39)(H2,33,34,35,36)
• InChIKey: NRVBAJQHGISABJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	3.74
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-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 59128400) is N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]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-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]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)N3CCN(C(=O)CCc4ccccc4Cl)CC3)cc12.

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

The InChIKey is NRVBAJQHGISABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O3/c1-20(39)32-13-14-33-28-23-19-25(34-29(23)36-27(35-28)22-8-3-2-4-9-22)30(41)38-17-15-37(16-18-38)26(40)12-11-21-7-5-6-10-24(21)31/h2-10,19H,11-18H2,1H3,(H,32,39)(H2,33,34,35,36).

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

N-[2-[[6-[4-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 574.09 g/mol, XLogP of 3.74, 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-[3-(2-chlorophenyl)propanoyl]piperazine-1-carbonyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 59128400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).