11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one

C30H41N7O — CID 59097934

About 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one

11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one (PubChem CID 59097934) has the molecular formula C30H41N7O and a molecular weight of 515.71 g/mol. Its IUPAC name is 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one.

Molecular Properties

• Compound Name: 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
• PubChem CID: 59097934
• Molecular Formula: C30H41N7O
• Molecular Weight: 515.71 g/mol
• Exact Mass: 515.34
• IUPAC Name: 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
• SMILES: [H]/N=c1\c(C)cc(-c2ccccc2)nn1CCCCCCCCCCC(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C30H41N7O/c1-25-24-27(26-14-9-8-10-15-26)34-37(29(25)31)19-12-7-5-3-2-4-6-11-16-28(38)35-20-22-36(23-21-35)30-32-17-13-18-33-30/h8-10,13-15,17-18,24,31H,2-7,11-12,16,19-23H2,1H3/b31-29+
• InChIKey: FHLPKUKARVWCEU-OWWNRXNESA-N
• XLogP: 4.99
• TPSA: 91.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.71
LogP ≤ 5	4.99
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-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one?

The IUPAC name of 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one (CID 59097934) is 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one.

What is the SMILES notation for 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one?

The canonical SMILES for 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one is [H]/N=c1\c(C)cc(-c2ccccc2)nn1CCCCCCCCCCC(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one?

The InChIKey is FHLPKUKARVWCEU-OWWNRXNESA-N. The full InChI is InChI=1S/C30H41N7O/c1-25-24-27(26-14-9-8-10-15-26)34-37(29(25)31)19-12-7-5-3-2-4-6-11-16-28(38)35-20-22-36(23-21-35)30-32-17-13-18-33-30/h8-10,13-15,17-18,24,31H,2-7,11-12,16,19-23H2,1H3/b31-29+.

What are the key properties of 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one?

11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one has a molecular weight of 515.71 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one is sourced from PubChem (CID 59097934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).