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

C31H36FN7O — CID 167466976

About 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylazepan-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-fluoro-3-methylazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 167466976) has the molecular formula C31H36FN7O and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylazepan-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-fluoro-3-methylazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 167466976
• Molecular Formula: C31H36FN7O
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.30
• IUPAC Name: 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: CC1(F)CCCCN(CC#Cc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)C1
• InChI: InChI=1S/C31H36FN7O/c1-31(32)13-4-5-15-37(21-31)16-6-7-22-17-23(12-14-34-22)39-24-10-11-25(39)20-38(19-24)28-18-27(35-36-30(28)33)26-8-2-3-9-29(26)40/h2-3,8-9,12,14,17-18,24-25,40H,4-5,10-11,13,15-16,19-21H2,1H3,(H2,33,36)
• InChIKey: JKOYGRTVAKAVPC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	4.25
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-fluoro-3-methylazepan-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-fluoro-3-methylazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 167466976) is 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylazepan-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-fluoro-3-methylazepan-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-fluoro-3-methylazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is CC1(F)CCCCN(CC#Cc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)C1.

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

The InChIKey is JKOYGRTVAKAVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-31(32)13-4-5-15-37(21-31)16-6-7-22-17-23(12-14-34-22)39-24-10-11-25(39)20-38(19-24)28-18-27(35-36-30(28)33)26-8-2-3-9-29(26)40/h2-3,8-9,12,14,17-18,24-25,40H,4-5,10-11,13,15-16,19-21H2,1H3,(H2,33,36).

What are the key properties of 2-[6-amino-5-[8-[2-[3-(3-fluoro-3-methylazepan-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-fluoro-3-methylazepan-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 541.68 g/mol, XLogP of 4.25, 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-fluoro-3-methylazepan-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 167466976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).