6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile

C28H32N6O2 — CID 90301363

About 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile

6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile (PubChem CID 90301363) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile
• PubChem CID: 90301363
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile
• SMILES: C=Cc1cnnc(-c2c(C3CC3)nc(N3CCN(C(=O)CC4CCO4)C(C4CC4)C3)c(C#N)c2C)c1
• InChI: InChI=1S/C28H32N6O2/c1-3-18-12-23(32-30-15-18)26-17(2)22(14-29)28(31-27(26)20-6-7-20)33-9-10-34(24(16-33)19-4-5-19)25(35)13-21-8-11-36-21/h3,12,15,19-21,24H,1,4-11,13,16H2,2H3
• InChIKey: BFKXXHCCIQGYTL-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 95.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile (CID 90301363) is 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile is C=Cc1cnnc(-c2c(C3CC3)nc(N3CCN(C(=O)CC4CCO4)C(C4CC4)C3)c(C#N)c2C)c1.

What is the InChIKey of 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile?

The InChIKey is BFKXXHCCIQGYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-3-18-12-23(32-30-15-18)26-17(2)22(14-29)28(31-27(26)20-6-7-20)33-9-10-34(24(16-33)19-4-5-19)25(35)13-21-8-11-36-21/h3,12,15,19-21,24H,1,4-11,13,16H2,2H3.

What are the key properties of 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile?

6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile has a molecular weight of 484.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[3-cyclopropyl-4-[2-(oxetan-2-yl)acetyl]piperazin-1-yl]-5-(5-ethenylpyridazin-3-yl)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 90301363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).