2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C27H28FN7O — CID 167466661

About 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 167466661) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 167466661
• Molecular Formula: C27H28FN7O
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC(F)C2)c1
• InChI: InChI=1S/C27H28FN7O/c28-18-14-33(15-18)11-3-4-19-12-20(9-10-30-19)35-21-7-8-22(35)17-34(16-21)25-13-24(31-32-27(25)29)23-5-1-2-6-26(23)36/h1-2,5-6,9-10,12-13,18,21-22,36H,7-8,11,14-17H2,(H2,29,32)
• InChIKey: CNDNACZQLOUCSU-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 167466661) is 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC(F)C2)c1.

What is the InChIKey of 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The InChIKey is CNDNACZQLOUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c28-18-14-33(15-18)11-3-4-19-12-20(9-10-30-19)35-21-7-8-22(35)17-34(16-21)25-13-24(31-32-27(25)29)23-5-1-2-6-26(23)36/h1-2,5-6,9-10,12-13,18,21-22,36H,7-8,11,14-17H2,(H2,29,32).

What are the key properties of 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 485.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-[2-[3-(3-fluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 167466661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).