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

C25H26N6O2 — CID 167467170

IUPAC2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCCO)c1
InChIInChI=1S/C25H26N6O2/c26-25-23(14-22(28-29-25)21-6-1-2-7-24(21)33)30-15-19-8-9-20(16-30)31(19)18-10-11-27-17(13-18)5-3-4-12-32/h1-2,6-7,10-11,13-14,19-20,32-33H,4,8-9,12,15-16H2,(H2,26,29)
InChIKeyBKXLLKOJQLHDRR-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.42
Rot. Bonds4

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

2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 167467170) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-(4-hydroxybut-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-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID167467170
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCCO)c1
InChIInChI=1S/C25H26N6O2/c26-25-23(14-22(28-29-25)21-6-1-2-7-24(21)33)30-15-19-8-9-20(16-30)31(19)18-10-11-27-17(13-18)5-3-4-12-32/h1-2,6-7,10-11,13-14,19-20,32-33H,4,8-9,12,15-16H2,(H2,26,29)
InChIKeyBKXLLKOJQLHDRR-UHFFFAOYSA-N
XLogP2.42
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-amino-5-[8-[2-(4-hydroxybut-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

Related Compounds

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
2-[5-[8-[2-[3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-aminopyridazin-3-yl]phenol
CID 167466686
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
1-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]prop-2-ynyl]-6,6-dimethylazepane-3,4-diol
CID 167467002
2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167466633
2-[6-amino-5-[8-[2-[3-(3,3-difluoroazepan-1-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167466865
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
2-[6-amino-5-[8-[2-[3-[8-(fluoromethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167467148
2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391
methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
CID 176639266
2-[6-amino-5-[8-(3-pyridin-4-yloxyphenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 164578500
2-[6-amino-5-[8-[2-(2-piperazin-1-ylethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 139531002

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-[2-(4-hydroxybut-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-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 167467170) is 2-[6-amino-5-[8-[2-(4-hydroxybut-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-(4-hydroxybut-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-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCCO)c1.
What is the InChIKey of 2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is BKXLLKOJQLHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c26-25-23(14-22(28-29-25)21-6-1-2-7-24(21)33)30-15-19-8-9-20(16-30)31(19)18-10-11-27-17(13-18)5-3-4-12-32/h1-2,6-7,10-11,13-14,19-20,32-33H,4,8-9,12,15-16H2,(H2,26,29).
What are the key properties of 2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 442.52 g/mol, XLogP of 2.42, 4 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-[2-(4-hydroxybut-1-ynyl)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 167467170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).