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

C28H31N7O — CID 167466845

IUPAC2-[6-amino-5-[8-[2-[3-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESCC1CCN1CC#Cc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIInChI=1S/C28H31N7O/c1-19-11-14-33(19)13-4-5-20-15-21(10-12-30-20)35-22-8-9-23(35)18-34(17-22)26-16-25(31-32-28(26)29)24-6-2-3-7-27(24)36/h2-3,6-7,10,12,15-16,19,22-23,36H,8-9,11,13-14,17-18H2,1H3,(H2,29,32)
InChIKeyWILGAEOSZOTLRJ-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.13
Rot. Bonds4

About 2-[6-amino-5-[8-[2-[3-(2-methylazetidin-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-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 167466845) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-[3-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-[2-[3-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID167466845
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name2-[6-amino-5-[8-[2-[3-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESCC1CCN1CC#Cc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1
InChIInChI=1S/C28H31N7O/c1-19-11-14-33(19)13-4-5-20-15-21(10-12-30-20)35-22-8-9-23(35)18-34(17-22)26-16-25(31-32-28(26)29)24-6-2-3-7-27(24)36/h2-3,6-7,10,12,15-16,19,22-23,36H,8-9,11,13-14,17-18H2,1H3,(H2,29,32)
InChIKeyWILGAEOSZOTLRJ-UHFFFAOYSA-N
XLogP3.13
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[2-[3-(2-methylazetidin-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-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 167466845) is 2-[6-amino-5-[8-[2-[3-(2-methylazetidin-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-(2-methylazetidin-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-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is CC1CCN1CC#Cc1cc(N2C3CCC2CN(c2cc(-c4ccccc4O)nnc2N)C3)ccn1.
What is the InChIKey of 2-[6-amino-5-[8-[2-[3-(2-methylazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is WILGAEOSZOTLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-19-11-14-33(19)13-4-5-20-15-21(10-12-30-20)35-22-8-9-23(35)18-34(17-22)26-16-25(31-32-28(26)29)24-6-2-3-7-27(24)36/h2-3,6-7,10,12,15-16,19,22-23,36H,8-9,11,13-14,17-18H2,1H3,(H2,29,32).
What are the key properties of 2-[6-amino-5-[8-[2-[3-(2-methylazetidin-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-(2-methylazetidin-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 481.60 g/mol, XLogP of 3.13, 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-(2-methylazetidin-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 167466845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).