2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide

C25H27N9O3 — CID 5087169

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide (PubChem CID 5087169) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide
• PubChem CID: 5087169
• Molecular Formula: C25H27N9O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide
• SMILES: Cc1nn(CC(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H27N9O3/c1-16-13-22(31-9-11-32(12-10-31)25-26-7-4-8-27-25)29-21-6-5-19(14-20(16)21)28-23(35)15-33-18(3)24(34(36)37)17(2)30-33/h4-8,13-14H,9-12,15H2,1-3H3,(H,28,35)
• InChIKey: GKKNADBAILCZBM-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 135.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide?

The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide (CID 5087169) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide.

What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide?

The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide is Cc1nn(CC(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide?

The InChIKey is GKKNADBAILCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O3/c1-16-13-22(31-9-11-32(12-10-31)25-26-7-4-8-27-25)29-21-6-5-19(14-20(16)21)28-23(35)15-33-18(3)24(34(36)37)17(2)30-33/h4-8,13-14H,9-12,15H2,1-3H3,(H,28,35).

What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide?

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide has a molecular weight of 501.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]acetamide is sourced from PubChem (CID 5087169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).