11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one

C29H39N7O — CID 10874781

About 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one

11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one (PubChem CID 10874781) has the molecular formula C29H39N7O and a molecular weight of 501.68 g/mol. Its IUPAC name is 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one.

Molecular Properties

• Compound Name: 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
• PubChem CID: 10874781
• Molecular Formula: C29H39N7O
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.32
• IUPAC Name: 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
• SMILES: [H]/N=c1\ccc(-c2ccccc2)nn1CCCCCCCCCCC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C29H39N7O/c30-27-17-16-26(25-13-8-7-9-14-25)33-36(27)20-11-6-4-2-1-3-5-10-15-28(37)34-21-23-35(24-22-34)29-31-18-12-19-32-29/h7-9,12-14,16-19,30H,1-6,10-11,15,20-24H2/b30-27+
• InChIKey: IBTDZXRRVVAVLH-KDJFERLWSA-N
• XLogP: 4.68
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one?

The IUPAC name of 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one (CID 10874781) is 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one.

What is the SMILES notation for 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one?

The canonical SMILES for 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one is [H]/N=c1\ccc(-c2ccccc2)nn1CCCCCCCCCCC(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one?

The InChIKey is IBTDZXRRVVAVLH-KDJFERLWSA-N. The full InChI is InChI=1S/C29H39N7O/c30-27-17-16-26(25-13-8-7-9-14-25)33-36(27)20-11-6-4-2-1-3-5-10-15-28(37)34-21-23-35(24-22-34)29-31-18-12-19-32-29/h7-9,12-14,16-19,30H,1-6,10-11,15,20-24H2/b30-27+.

What are the key properties of 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one?

11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one has a molecular weight of 501.68 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one is sourced from PubChem (CID 10874781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).