tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane

C29H45N7O2 — CID 157147898

About tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane

tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane (PubChem CID 157147898) has the molecular formula C29H45N7O2 and a molecular weight of 523.73 g/mol. Its IUPAC name is tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane
• PubChem CID: 157147898
• Molecular Formula: C29H45N7O2
• Molecular Weight: 523.73 g/mol
• Exact Mass: 523.36
• IUPAC Name: tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)NCCCc1cc(-c2ccccc2)nnc1N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C26H33N7O2.3CH4/c1-26(2,3)35-25(34)29-12-7-11-21-19-22(20-9-5-4-6-10-20)30-31-23(21)32-15-17-33(18-16-32)24-27-13-8-14-28-24;;;/h4-6,8-10,13-14,19H,7,11-12,15-18H2,1-3H3,(H,29,34);3*1H4
• InChIKey: AKXKWYXCCSQHKA-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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 tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane?

The IUPAC name of tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane (CID 157147898) is tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane.

What is the SMILES notation for tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane?

The canonical SMILES for tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane is C.C.C.CC(C)(C)OC(=O)NCCCc1cc(-c2ccccc2)nnc1N1CCN(c2ncccn2)CC1.

What is the InChIKey of tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane?

The InChIKey is AKXKWYXCCSQHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2.3CH4/c1-26(2,3)35-25(34)29-12-7-11-21-19-22(20-9-5-4-6-10-20)30-31-23(21)32-15-17-33(18-16-32)24-27-13-8-14-28-24;;;/h4-6,8-10,13-14,19H,7,11-12,15-18H2,1-3H3,(H,29,34);3*1H4.

What are the key properties of tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane?

tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane has a molecular weight of 523.73 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazin-4-yl]propyl]carbamate;methane is sourced from PubChem (CID 157147898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).