2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C21H24ClN7O — CID 167467133

About 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 167467133) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 167467133
• Molecular Formula: C21H24ClN7O
• Molecular Weight: 425.92 g/mol
• Exact Mass: 425.17
• IUPAC Name: 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: CC1NN=C(Cl)C=C1N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
• InChI: InChI=1S/C21H24ClN7O/c1-12-17(9-20(22)26-24-12)29-13-6-7-14(29)11-28(10-13)18-8-16(25-27-21(18)23)15-4-2-3-5-19(15)30/h2-5,8-9,12-14,24,30H,6-7,10-11H2,1H3,(H2,23,27)
• InChIKey: HTVOSZXDSZBIBB-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.92
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 167467133) is 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is CC1NN=C(Cl)C=C1N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2.

What is the InChIKey of 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The InChIKey is HTVOSZXDSZBIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-12-17(9-20(22)26-24-12)29-13-6-7-14(29)11-28(10-13)18-8-16(25-27-21(18)23)15-4-2-3-5-19(15)30/h2-5,8-9,12-14,24,30H,6-7,10-11H2,1H3,(H2,23,27).

What are the key properties of 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 425.92 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 167467133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).