N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

C30H34N6O4 — CID 22353375

About N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22353375) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 22353375
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: COc1ccc2c(c1)C(CC(=O)N1CCN(c3cc(NCCNC(C)=O)nc(-c4ccccc4)n3)CC1)CC2=O
• InChI: InChI=1S/C30H34N6O4/c1-20(37)31-10-11-32-27-19-28(34-30(33-27)21-6-4-3-5-7-21)35-12-14-36(15-13-35)29(39)17-22-16-26(38)24-9-8-23(40-2)18-25(22)24/h3-9,18-19,22H,10-17H2,1-2H3,(H,31,37)(H,32,33,34)
• InChIKey: DEPARSPDBIBRHC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide (CID 22353375) is N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is COc1ccc2c(c1)C(CC(=O)N1CCN(c3cc(NCCNC(C)=O)nc(-c4ccccc4)n3)CC1)CC2=O.

What is the InChIKey of N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is DEPARSPDBIBRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-20(37)31-10-11-32-27-19-28(34-30(33-27)21-6-4-3-5-7-21)35-12-14-36(15-13-35)29(39)17-22-16-26(38)24-9-8-23(40-2)18-25(22)24/h3-9,18-19,22H,10-17H2,1-2H3,(H,31,37)(H,32,33,34).

What are the key properties of N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 542.64 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]piperazin-1-yl]-2-phenylpyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22353375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).